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6892-79-1

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Basic Information
CAS No.: 6892-79-1
Name: FOLIENETRIOL
Article Data: 7
Molecular Structure:
Molecular Structure of 6892-79-1 (FOLIENETRIOL)
Formula: C30H52O3
Molecular Weight: 460.741
Synonyms: Dammar-24-ene-3a,12b,20-triol (6CI,7CI,8CI);Betulafolienetriol;Folienetriol;
Density: 1.036 g/cm3
Boiling Point: 559.5 °C at 760 mmHg
Flash Point: 226.1 °C
PSA: 60.69000
LogP: 6.50060
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Specification

The CAS register number of Dammar-24-ene-3,12,20-triol,(3a,12b)- is 6892-79-1. It also can be called as Betulafolienetriol and the systematic name about this chemical is (3alpha,5xi,12beta,14beta)-dammar-24-ene-3,12,20-triol. The molecular formula about this chemical is C30H52O3 and the molecular weight is 460.73.

Physical properties about Dammar-24-ene-3,12,20-triol,(3a,12b)- are: (1)ACD/LogP: 7.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.59; (4)ACD/LogD (pH 7.4): 7.59; (5)ACD/BCF (pH 5.5): 345316.66; (6)ACD/BCF (pH 7.4): 345316.66; (7)ACD/KOC (pH 5.5): 320500.97; (8)ACD/KOC (pH 7.4): 320500.97; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 137.04 cm3; (15)Molar Volume: 444.4 cm3; (16)Polarizability: 54.33x10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.036 g/cm3; (19)Flash Point: 226.1 °C; (20)Enthalpy of Vaporization: 96.73 kJ/mol; (21)Boiling Point: 559.5 °C at 760 mmHg; (22)Vapour Pressure: 7.57E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]4[C@@H]1[C@H](CC[C@@]1([C@]2([C@@H]([C@]3(C)C(CC2)C(C)(C)[C@H](O)CC3)C4)C)C)[C@](O)(C)CC\C=C(/C)C
(2)InChI: InChI=1/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24+,25-,27-,28+,29-,30-/m0/s1
(3)InChIKey: PYXFVCFISTUSOO-ZEUDUZSSBB
(4)Std. InChI: InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24+,25-,27-,28+,29-,30-/m0/s1
(5)Std. InChIKey: PYXFVCFISTUSOO-ZEUDUZSSSA-N