Basic information
- Name:
Kauran-3-one, 16,17-dihydroxy-, (16α)-
- CAS No.:
135683-73-7
- Molecular Structure:
- Formula:
- C20H32O3
- Molecular Weight:
- 320.47
- Synonyms:
- Kauran-3-one, 16,17-dihydroxy-, (16.alpha.)-;Diterpene;ent-16S,17-Dihydroxykauran-3-one;ent-3-Oxokaurane-16,17-diol;(5β,8α,9β,10α,13α)-16,17-Dihydroxykauran-3-one;
- Density:
- 1.15 g/cm3
- Boiling Point:
- 460 °C at 760 mmHg
- Flash Point:
- 246.1 °C
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Specification
The Kauran-3-one, 16,17-dihydroxy-, (16α)-, with the CAS registry number 135683-73-7, is also known as ent-16S,17-Dihydroxykauran-3-one. This chemical's molecular formula is C20H32O3 and molecular weight is 320.47. What's more, its systematic name is (5β,8α,9β,10α,13α)-16,17-dihydroxykauran-3-one.
Physical properties of Kauran-3-one, 16,17-dihydroxy-, (16α)- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.84; (6)ACD/BCF (pH 7.4): 73.84; (7)ACD/KOC (pH 5.5): 756.7; (8)ACD/KOC (pH 7.4): 756.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 89.63 cm3; (15)Molar Volume: 277.5 cm3; (16)Polarizability: 35.53×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 246.1 °C; (20)Enthalpy of Vaporization: 83.12 kJ/mol; (21)Boiling Point: 460 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
(2)Isomeric SMILES: C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C
(3)InChI: InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1
(4)InChIKey: MPDUJZZNNBJFAB-XYYNDNLRSA-N