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Basic Information

Molecular Structure:
CAS No.:	4642-95-9
Name:	Trendione
Article Data:	8

Formula:	C₁₈H₂₀O₂
Molecular Weight:	268.356
Synonyms:	(8S,13R,14S)-13-Methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;Estra-4,9,11-triene-3,17-dione;
Density:	1.193 g/cm³
Melting Point:	140℃
Boiling Point:	489.403 °C at 760 mmHg
Flash Point:	181.316 °C
PSA:	34.14000
LogP:	3.53750

Synthetic route

: 78-39-7
Triethyl orthoacetate

: 11β-hydroxyestr-4,10-diene-3,17-dione

A: 1089-80-1
3-hydroxy-estra-1,3,5(10),9(11)-tetraen-17-one

B: 4642-95-9
Trendione

C: 135215-65-5
ethyl 3,17-dioxoandrosta-4(5),9(11)-diene-19-carboxylate

Conditions

Conditions	Yield
In propionic acid at 137℃; for 4h;	A 2% B 2% C 81%

...Expand

: 10161-33-8
trenbolone

: 4642-95-9
Trendione

Conditions

Conditions	Yield
With Dess-Martin periodane In dichloromethane at 20℃; for 0.5h;	76%
With oxalyl dichloride; dimethyl sulfoxide; triethylamine Swern oxidation;

: 11β-hydroxyestr-4,10-diene-3,17-dione

A: 1089-80-1
3-hydroxy-estra-1,3,5(10),9(11)-tetraen-17-one

B: 4642-95-9
Trendione

C: 160346-86-1
11β-mercapto estra-4,9-diene-3,17-dione

Conditions

Conditions	Yield
With perchloric acid; hydrogen sulfide In dichloromethane at 0℃; for 0.25h;

...Expand

: ethyl acetate n-hexane

: 107-21-1
ethylene glycol

: 122-51-0
orthoformic acid triethyl ester

: 4642-95-9
Trendione

A 3-ethylenedioxy-13β-methyl-gona-4,9,11-triene-17-one: 3-ethylenedioxy-13β-methyl-gona-4,9,11-triene-17-one

B: 17α-chloromethyl-17β-hydroxy-13β-methyl-gona-4,9,11-triene-3-one

Conditions

Conditions	Yield
With triethylamine; toluene-4-sulfonic acid In tetrahydrofuran; nitrogen; ethyl acetate	A n/a B 69%

...Expand

: 4642-95-9
Trendione

: 1730-25-2
allylmagnesium bromide

: 850-52-2
Altrenogest

Conditions

Conditions	Yield
Stage #1: Trendione With hydrogenchloride In ethylene glycol at 10 - 60℃; for 10h; Autoclave; Stage #2: allylmagnesium bromide In tetrahydrofuran; diethyl ether at 0℃; for 6h; Temperature; Solvent; Autoclave;	65%

: 2622-05-1
allylmagnesium bromide

: 4642-95-9
Trendione

: 850-52-2
Altrenogest

Conditions

Conditions	Yield
Stage #1: Trendione With hydrogenchloride In ethylene glycol at 25 - 60℃; for 10h; Autoclave; Stage #2: allylmagnesium bromide In tetrahydrofuran; diethyl ether at 0℃; for 5h; Autoclave;	60%

: 4642-95-9
Trendione

: 946848-69-7
C20H26O5

Conditions

Conditions	Yield
With osmium(VIII) oxide; 4-methylmorpholine N-oxide In tetrahydrofuran; water; tert-butyl alcohol	55%

: 107-21-1
ethylene glycol

: 4642-95-9
Trendione

: 15343-98-3
C20H24O3

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; orthoformic acid triethyl ester

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Specification

The Trendione, with the CAS registry number 4642-95-9, is also known as (8S,13R,14S)-13-Methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione. This chemical's molecular formula is C₁₈H₂₀O₂ and molecular weight is 268.35. What's more, its systematic name is Estra-4,9,11-triene-3,17-dione.

Physical properties of Trendione are: (1)ACD/LogP: 2.378; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.76; (6)ACD/BCF (pH 7.4): 37.76; (7)ACD/KOC (pH 5.5): 468.21; (8)ACD/KOC (pH 7.4): 468.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 76.465 cm³; (15)Molar Volume: 224.986 cm³; (16)Polarizability: 30.313×10^-24cm³; (17)Surface Tension: 46.42 dyne/cm; (18)Density: 1.193 g/cm³; (19)Flash Point: 181.316 °C; (20)Enthalpy of Vaporization: 75.571 kJ/mol; (21)Boiling Point: 489.403 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Trendione: this chemical can be prepared by 1,1,1-triethoxy-ethane and 11b-hydroxyestr-4,10-diene-3,17-dione at the temperature of 137 °C. This reaction will need solvent propionic acid with the reaction time of 4 hours. The yield is about 81%.

Trendione can be prepared by 1,1,1-triethoxy-ethane and 11b-hydroxyestr-4,10-diene-3,17-dione at the temperature of 137 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/C(=C2/C=C\[C@@]1(C(=O)CC[C@H]1[C@@H]2CC3)C)CC4
(2)Std. InChI: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1
(3)Std. InChIKey: KBSXJBBFQODDTQ-RYRKJORJSA-N