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97399-71-8

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Basic Information
CAS No.: 97399-71-8
Name: 3alpha-Hydroxytanshinone IIA
Molecular Structure:
Molecular Structure of 97399-71-8 (3alpha-Hydroxytanshinone IIA)
Formula: C19H18O4
Molecular Weight: 310.3438
Synonyms: Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-7-hydroxy-1,6,6-trimethyl-, (7R)-;Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-7-hydroxy-1,6,6-trimethyl-, (R)-;
Density: 1.291 g/cm3
Boiling Point: 529.3 °C at 760 mmHg
Flash Point: 273.9 °C
PSA: 67.51000
LogP: 3.21870
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Specification

The 3-Hydroxytanshinone is an organic compound with the formula C19H18O4. The systematic name of this chemical is (7S)-7-Hydroxy-1,6,6-trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione. With the CAS registry number 97399-71-8, it is also named as Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-7-hydroxy-1,6,6-trimethyl-, (7S)-. Besides, its molecular weight is 310.3438.

Physical properties about 3-Hydroxytanshinone are: (1)ACD/LogP: 3.74; (2)ACD/LogD (pH 5.5): 3.74; (3)ACD/LogD (pH 7.4): 3.74; (4)ACD/BCF (pH 5.5): 406.08; (5)ACD/BCF (pH 7.4): 406.08; (6)ACD/KOC (pH 5.5): 2563.57; (7)ACD/KOC (pH 7.4): 2563.57; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 56.51 Å2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 83.49 cm3; (14)Molar Volume: 240.3 cm3; (15)Polarizability: 33.09×10-24 cm3; (16)Surface Tension: 52.4 dyne/cm; (17)Density: 1.291 g/cm3; (18)Flash Point: 273.9 °C; (19)Enthalpy of Vaporization: 84.66 kJ/mol; (20)Boiling Point: 529.3 °C at 760 mmHg; (21)Vapour Pressure: 4.95E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c4c(ccc1c3occ(c3C2=O)C)C(C)(C)[C@@H](O)CC4
(2)InChI: InChI=1/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1
(3)InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKBH
(4)Std. InChI: InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1
(5)Std. InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKSA-N