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97465-70-8

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Basic Information
CAS No.: 97465-70-8
Name: (6R)-6,7,8,9-Tetrahydro-6β,7β-dihydroxy-1,6-dimethylphenanthro[1,2-b]furan-10,11-dione
Molecular Structure:
Molecular Structure of 97465-70-8 ((6R)-6,7,8,9-Tetrahydro-6β,7β-dihydroxy-1,6-dimethylphenanthro[1,2-b]furan-10,11-dione)
Formula: C18H16O5
Molecular Weight: 312.322
Synonyms: Phenanthro[1,2-b]furan-10,11-dione,6,7,8,9- tetrahydro-6,7-dihydroxy-1,6-dimethyl-,(6R,- 7S)-;
Density: 1.436 g/cm3;
Boiling Point: 561.5 °C at 760 mmHg
Flash Point: 293.4 °C
PSA: 87.74000
LogP: 2.14860
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Specification

The Tanshindiol B, with the CAS registry number of 97465-70-8, is also known as Phenanthro[1,2-bate]furan-10,11-dione,6,7,8,9- tetrahydro-6,7-dihydroxy-1,6-dimethyl-,(6R,- 7S)- . This chemical's molecular formula is C18H16O5. What's more, its systematic name is (6R,7S)-6,7-Dihydroxy-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-bate]furan-10,11-dione.

Physical properties about the Tanshindiol B are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.22; (6)ACD/BCF (pH 7.4): 30.22; (7)ACD/KOC (pH 5.5): 399.19; (8)ACD/KOC (pH 7.4): 399.19; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.74 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 80.37 cm3; (15)Molar Volume: 217.3 cm3; (16)Surface Tension: 67.8 dyne/cm; (17)Density: 1.436 g/cm3; (18)Flash Point: 293.4 °C; (19)Enthalpy of Vaporization: 88.84 kJ/mol; (20)Boiling Point: 561.5 °C at 760 mmHg; (21)Vapour Pressure: 1.91E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1c4c(ccc1c3occ(c3C2=O)C)[C@](O)(C)[C@@H](O)CC4
(2) InChI: InChI=1/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
(3) InChIKey: RTKDBIDPGKCZJS-KPZWWZAWBR