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CAS 112849-27-1

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CHEMISTRY

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Also known as:

Molecular Formula

C₃₉H₆₈O₃Si₂

Molecular Weight

641.1 g/mol

InChI Key

DIMYHZDULFSWLS-HIKIKIINSA-N

CAS 112849-27-1

1 2D Structure

CAS 112849-27-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E,1S,4R)-4-[(1R,3aS,4E)-4-[(2E)-2-[(5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol

2.1.2 InChI

InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,35-,36?,39?/m1/s1

2.1.3 InChI Key

DIMYHZDULFSWLS-HIKIKIINSA-N

2.1.4 Canonical SMILES

CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C

2.1.5 Isomeric SMILES

C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3C2(CCC/C3=C\C=C\4/C[C@H](CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C

2.2 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₈O₃Si₂
Molecular Weight	641.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	640.47069910 g/mol
Monoisotopic Mass	640.47069910 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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