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266686-81-1

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Basic Information
CAS No.: 266686-81-1
Name: 4-[[(4S,6R)-4,6-Bis[[(tert-butyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-a,7a-dimethyl-1H-indene-1-acetaldehyde
Article Data: 6
Molecular Structure:
Molecular Structure of 266686-81-1 (4-[[(4S,6R)-4,6-Bis[[(tert-butyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-a,7a-dimethyl-1H-indene-1-acetaldehyde)
Formula: C34H60O5SSi2
Molecular Weight: 637.084
Synonyms: 1H-indene-1-acetaldehyde, 4-[[(4S,6R)-4,6-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-α,7-dimethyl-, (7R)-;2-[(7R)-4-{[(4S,6R)-4,6-Bis{[tert-butyl(dimethyl)silyl]oxy}-2,2;4-[[(4S,6R)-4,6-Bis[[(tert-butyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-a,7a-dimethyl-1H-indene-1-acetaldehyde;
Density: 1.06 g/cm3
Boiling Point: 652.5 °C at 760 mmHg
Flash Point: 348.4 °C
PSA: 78.05000
LogP: 9.71320
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Specification

The 4-[[(4S,6R)-4,6-Bis[[(tert-butyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-a,7a-dimethyl-1H-indene-1-acetaldehyde, with the CAS registry number 266686-81-1, has the systematic name of 1H-indene-1-acetaldehyde, 4-[[(4S,6R)-4,6-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-α,7-dimethyl-, (7R)-. And the molecular formula of the chemical is C34H60O5SSi2.

The characteristics of 4-[[(4S,6R)-4,6-Bis[[(tert-butyl)dimethylsilyl]oxy]-1,3,4,5,6,7-hexahydro-2,2-dioxidobenzo[c]thien-1-yl]methylene]octahydro-a,7a-dimethyl-1H-indene-1-acetaldehyde are as followings: (1)ACD/LogP: 9.13; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.12; (4)ACD/LogD (pH 7.4): 9.12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2192726; (8)ACD/KOC (pH 7.4): 2192726; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 180.44 cm3; (15)Molar Volume: 598.8 cm3; (16)Polarizability: 71.53×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 348.4 °C; (20)Enthalpy of Vaporization: 96.13 kJ/mol; (21)Boiling Point: 652.5 °C at 760 mmHg; (22)Vapour Pressure: 6.64E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@H]1CCC(=CC2C3=C(CS2(=O)=O)[C@H](C[C@@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C4C1C(CC4)C(C)C=O
(2)InChI: InChI=1/C34H60O5SSi2/c1-22-13-14-24(27-16-15-26(32(22)27)23(2)20-35)17-31-28-18-25(38-41(9,10)33(3,4)5)19-30(29(28)21-40(31,36)37)39-42(11,12)34(6,7)8/h17,20,22-23,25-27,30-32H,13-16,18-19,21H2,1-12H3/t22-,23?,25-,26?,27?,30+,31?,32?/m1/s1
(3)InChIKey: VFLBLHFDYFMMEJ-UNJFVOCSBO