CAS No.79233-15-1,ANDROGRAPHOLIDE, DEOXY- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79233-15-1
Name:	ANDROGRAPHOLIDE, DEOXY-
Article Data:	2

Formula:	C₂₀H₃₀O₄
Molecular Weight:	334.456
Synonyms:	2(5H)-Furanone, 3-[2-[(4aS,5R,6R,8aR)-3,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]ethyl]-;
EINECS:	2017-001-1
Density:	1.124 g/cm³
Boiling Point:	511.703 °C at 760 mmHg
Flash Point:	178.168 °C
PSA:	66.76000
LogP:	2.99020

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Specification

The Deoxyandrographolide, with the CAS registry number 79233-15-1, is also known as 2(5H)-Furanone, 3-[2-[(4aS,5R,6R,8aR)-3,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]ethyl]-. This chemical's molecular formula is C₂₀H₃₀O₄ and molecular weight is 334.45. Its systematic name is called 3-{2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}furan-2(5H)-one.

Physical properties of Deoxyandrographolide: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 51; (6)ACD/BCF (pH 7.4): 51; (7)ACD/KOC (pH 5.5): 578; (8)ACD/KOC (pH 7.4): 578; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.535; (13)Molar Refractivity: 92.636 cm³; (14)Molar Volume: 297.565 cm³; (15)Surface Tension: 41.393 dyne/cm; (16)Density: 1.124 g/cm³; (17)Flash Point: 178.168 °C; (18)Enthalpy of Vaporization: 90.103 kJ/mol; (19)Boiling Point: 511.703 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3OC\C=C3\CC\C2=C(/C)CC[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]1(C)CO
(2)InChI: InChI=1/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1
(3)InChIKey: DAXSYTVXDSOSIE-HNJRGHQBBE