-
Name
3-Deoxyryanodol
- EINECS
- CAS No. 62394-04-1
- Article Data2
- CAS DataBase
- Density 1.48 g/cm3
- Solubility
- Melting Point
- Formula C20H32O7
- Boiling Point 575.8 °C at 760 mmHg
- Molecular Weight 384.4639
- Flash Point 302 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6,9-Methanobenzo[1,2]pentaleno[1,6-bc]furan-4,- 6,7,8a,8b,9a(6aH,9H)-hexol,hexahydro-3,6a,9- trimethyl-7-(1-methylethyl)-,(3S,4R,4aR,6S,- 6aS,7S,8aR,8bR,9R,9aS)-;Cinnzeylanol;
- PSA 130.61000
- LogP -0.35120
Ryanodol, 3-deoxy- Specification
The CAS registry number of Ryanodol, 3-deoxy- is 62394-04-1. This chemical's molecular formula is C20H32O7 and molecular weight is 384.466. Its systematic name is called (4R,4αR,7S)-3,6α,9-trimethyl-7-(1-methylethyl)hexahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-4,6,7,8α,8β,9α(6αH,9H)-hexol.
Physical properties of Ryanodol, 3-deoxy-: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.83; (6)ACD/BCF (pH 7.4): 21.82; (7)ACD/KOC (pH 5.5): 316.28; (8)ACD/KOC (pH 7.4): 316.23; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.658; (13)Molar Refractivity: 95.39 cm3; (14)Molar Volume: 258.9 cm3; (15)Surface Tension: 78.3 dyne/cm; (16)Density: 1.48 g/cm3; (17)Flash Point: 302 °C; (18)Enthalpy of Vaporization: 99.03 kJ/mol; (19)Boiling Point: 575.8 °C at 760 mmHg; (20)Vapour Pressure: 1.18E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
(2)Isomeric SMILES: CC1CCC2([C@]3([C@@H]1O)C4(C5([C@](CC4(C2(CC5(O3)O)C)O)(C(C)C)O)C)O)O
(3)InChI: InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11?,12-,13?,14?,15+,16?,17?,18?,19-,20?/m1/s1
(4)InChIKey: TVHZPQAYPSOHQT-RTWQWHHJSA-N
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