[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane

C30H50Cl2OSi — CID 101281712

IUPAC[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane
SMILESCC1=C(/C=C/C2=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC2)C[C@@H](O[Si](C)(C)C(Cl)Cl)CC1
InChIInChI=1S/C30H50Cl2OSi/c1-21(2)10-8-11-23(4)27-17-18-28-24(12-9-19-30(27,28)5)14-15-25-20-26(16-13-22(25)3)33-34(6,7)29(31)32/h14-15,21,23,26-27,29H,8-13,16-20H2,1-7H3/b15-14+/t23-,26+,27-,30-/m1/s1
InChIKeyJEYJITOEWCIOAG-BAHRVELLSA-N
MW525.72 g/mol
LogP10.34
Rot. Bonds10

About [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane

[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane (PubChem CID 101281712) has the molecular formula C30H50Cl2OSi and a molecular weight of 525.72 g/mol. Its IUPAC name is [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane.

Molecular Properties

Compound Name[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane
PubChem CID101281712
Molecular FormulaC30H50Cl2OSi
Molecular Weight525.72 g/mol
Exact Mass524.30
IUPAC Name[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane
SMILESCC1=C(/C=C/C2=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC2)C[C@@H](O[Si](C)(C)C(Cl)Cl)CC1
InChIInChI=1S/C30H50Cl2OSi/c1-21(2)10-8-11-23(4)27-17-18-28-24(12-9-19-30(27,28)5)14-15-25-20-26(16-13-22(25)3)33-34(6,7)29(31)32/h14-15,21,23,26-27,29H,8-13,16-20H2,1-7H3/b15-14+/t23-,26+,27-,30-/m1/s1
InChIKeyJEYJITOEWCIOAG-BAHRVELLSA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane with MolForge

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Related Compounds

[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] decanoate
CID 163203235
(1S)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 5283716
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46840178
[(1S,3E)-3-[(2Z)-2-[(1S,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 166639122
[3-[3-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 142680846
(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 16680787
(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 11625855
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 22211625
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane?
The IUPAC name of [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane (CID 101281712) is [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane.
What is the SMILES notation for [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane?
The canonical SMILES for [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane is CC1=C(/C=C/C2=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC2)C[C@@H](O[Si](C)(C)C(Cl)Cl)CC1.
What is the InChIKey of [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane?
The InChIKey is JEYJITOEWCIOAG-BAHRVELLSA-N. The full InChI is InChI=1S/C30H50Cl2OSi/c1-21(2)10-8-11-23(4)27-17-18-28-24(12-9-19-30(27,28)5)14-15-25-20-26(16-13-22(25)3)33-34(6,7)29(31)32/h14-15,21,23,26-27,29H,8-13,16-20H2,1-7H3/b15-14+/t23-,26+,27-,30-/m1/s1.
What are the key properties of [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane?
[(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane has a molecular weight of 525.72 g/mol, XLogP of 10.34, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-(dichloromethyl)-dimethylsilane is sourced from PubChem (CID 101281712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).