Basic information
- Name:
1,7-Phenanthrenedimethanol,1,2,3,4,4a,4b,5,6,7,- 9,10,10a-dodecahydro-3-hydroxy-R7- (hydroxymethyl)-1,4a,7-trimethyl-,(R7R,1R,- 3S,4aS,4bR,7S,10aS)-
- Superlist Name:
- Kirenol
- CAS No.:
52659-56-0
- Molecular Structure:
- Formula:
- C20H34O4
- Molecular Weight:
- 338.48
- Density:
- 1.177 g/cm3
- Boiling Point:
- 516.902 °C at 760 mmHg
- Flash Point:
- 233.593 °C
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Specification
The CAS register number of Kirenol is 52659-56-0. It also can be called as 1,7-Phenanthrenedimethanol,1,2,3,4,4a,4b,5,6,7,- 9,10,10a-dodecahydro-3-hydroxy-R7- (hydroxymethyl)-1,4a,7-trimethyl-,(R7R,1R,- 3S,4aS,4bR,7S,10aS)- and the systematic name about this chemical is (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol. The molecular formula about this chemical is C20H34O4 and the molecular weight is 338.48. It belongs to the Miscellaneous Natural Products.
Physical properties about Kirenol are: (1)ACD/LogP: 1.90; (2)ACD/LogD (pH 5.5): 1.9; (3)ACD/LogD (pH 7.4): 1.9; (4)ACD/BCF (pH 5.5): 16.36; (5)ACD/BCF (pH 7.4): 16.36; (6)ACD/KOC (pH 5.5): 257.302; (7)ACD/KOC (pH 7.4): 257.301; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 80.92Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 94.283 cm3; (14)Molar Volume: 287.565 cm3; (15)Polarizability: 37.377x10-24cm3; (16)Surface Tension: 52.849 dyne/cm; (17)Enthalpy of Vaporization: 90.817 kJ/mol; (18)Boiling Point: 516.902 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O
(2)InChI: InChI=1/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
(3)InChIKey: NRYNTARIOIRWAB-JPDRSCFKBA
(4)Std. InChI: InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
(5)Std. InChIKey: NRYNTARIOIRWAB-JPDRSCFKSA-N