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Name	Ingenol	EINECS	N/A
CAS No.	30220-46-3	Density	1.33 g/cm³
PSA	97.99000	LogP	0.81520
Solubility	N/A	Melting Point	153 °C
Formula	C₂₀H₂₈O₅	Boiling Point	523.785 °C at 760 mmHg
Molecular Weight	348.439	Flash Point	284.654 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36	Risk Codes	38-41
Molecular Structure		Hazard Symbols	Xi
Synonyms	1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one,1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-,[1aR-(1aa,2b,5b,5ab,6b,8aa,9a,10aa)]-;Ingenol;	Article Data	14

Ingenol Synthetic route

: 54706-99-9
(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-1,1,4,7,9-pentamethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With selenium(IV) oxide; formic acid In 1,4-dioxane at 80℃; for 1.25h;	76%
Stage #1: (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-1,1,4,7,9-pentamethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one With selenium(IV) oxide; formic acid In 1,4-dioxane at 80℃; for 2h; Inert atmosphere; Stage #2: With sodium hydroxide In 1,4-dioxane; water for 0.5h; Inert atmosphere;	76%
With selenium(IV) oxide In 1,4-dioxane; formic acid at 80℃; for 2h;	70%
With selenium(IV) oxide; silica gel In tetrahydrofuran at 80℃; for 2h;	40%

: 64280-37-1
ingenol monoacetate

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water at 0 - 20℃; Temperature; Solvent; Inert atmosphere;	74%

: 30220-45-2
ingenol 3,5,20-triacetate

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With sodium methylate In methanol	71%

: 77573-43-4
(6S,6aR,7aR,9R,9aS,12S,12aR,12bR)-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-4,6,6a,7,7a,8,9,12,12a,12b-decahydro-6,9a-methanocyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d][1,3]dioxin-13-one

A: 30220-46-3
ingenol

B: Ingenol-3,4-acetonid

Conditions

Conditions	Yield
With perchloric acid In methanol for 1h;	A 66% B n/a

: 77573-44-5
ingenol-3,4:5,20-diacetonide

A: 30220-46-3
ingenol

B: 77573-43-4
(6S,6aR,7aR,9R,9aS,12S,12aR,12bR)-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-4,6,6a,7,7a,8,9,12,12a,12b-decahydro-6,9a-methanocyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d][1,3]dioxin-13-one

C: Ingenol-3,4-acetonid

Conditions

Conditions	Yield
With perchloric acid In methanol for 0.75h; Further byproducts given;	A 31% B 3% C 18%

: 49620-09-9
C43H47N3O9

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With sodium methylate In methanol

: 42483-56-7
ingenol 3-(2,4,6,8,10)-tetradecapentaenoate

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With sodium methylate In methanol

: ingenol-3-(t-butyldimethyl)silyl ether

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.5h;

: 20-O-Isobutyryl-ingenol

: 30220-46-3
ingenol

Conditions

Conditions	Yield
With potassium hydroxide In methanol for 0.5h; Yield given;

: 3-O-Propionyl-20-O-(S)-(2'-methyl)butyryl-ingenol

A: 30220-46-3
ingenol

B: 20-O-(S)-(2'-Methyl)butyryl-ingenol

Conditions

Conditions	Yield
With sodium methylate In methanol for 0.666667h; Ambient temperature; Yield given. Yields of byproduct given;

Ingenol Specification

The Ingenol, with the CAS registry number 30220-46-3, is also known as AC1Q6DXY. This chemical's molecular formula is C₂₀H₂₈O₅ and molecular weight is 348.43332. Its IUPAC name is called (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one.

Physical properties of Ingenol: (1)ACD/LogP: -1.01; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 103; (5)ACD/BCF (pH 7.4): 103; (6)ACD/KOC (pH 5.5): 960; (7)ACD/KOC (pH 7.4): 960; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.625; (12)Molar Refractivity: 91.992 cm³; (13)Molar Volume: 260.055 cm³; (14)Surface Tension: 62.369 dyne/cm; (15)Density: 1.34 g/cm³; (16)Flash Point: 284.654 °C; (17)Enthalpy of Vaporization: 91.764 kJ/mol; (18)Boiling Point: 523.785 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
(2)InChI: InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3
(3)InChIKey: VEBVPUXQAPLADL-UHFFFAOYSA-N

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