[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane

C30H52OSi — CID 5377359

IUPAC[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane
SMILESCC1=C(/C=C/C2=CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O[Si](C)(C)C)CC1
InChIInChI=1S/C30H52OSi/c1-22(2)11-9-12-24(4)28-18-19-29-25(13-10-20-30(28,29)5)15-16-26-21-27(17-14-23(26)3)31-32(6,7)8/h13,15-16,22,24,27-29H,9-12,14,17-21H2,1-8H3/b16-15+
InChIKeyHUKBNFVHIVKFGI-FOCLMDBBSA-N
MW456.83 g/mol
LogP9.48
Rot. Bonds9

About [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane

[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane (PubChem CID 5377359) has the molecular formula C30H52OSi and a molecular weight of 456.83 g/mol. Its IUPAC name is [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane
PubChem CID5377359
Molecular FormulaC30H52OSi
Molecular Weight456.83 g/mol
Exact Mass456.38
IUPAC Name[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane
SMILESCC1=C(/C=C/C2=CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O[Si](C)(C)C)CC1
InChIInChI=1S/C30H52OSi/c1-22(2)11-9-12-24(4)28-18-19-29-25(13-10-20-30(28,29)5)15-16-26-21-27(17-14-23(26)3)31-32(6,7)8/h13,15-16,22,24,27-29H,9-12,14,17-21H2,1-8H3/b16-15+
InChIKeyHUKBNFVHIVKFGI-FOCLMDBBSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane with MolForge

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Related Compounds

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Tachysterol3
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previtamin D2
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6-methylprevitamin D3/6-methylprecholecalciferol
CID 5283772
(1S)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 92872
3-[2-[1-(5,6-Dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 101586
(1R)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 11970180
24-Dehydroprevitamin D3
CID 91844474
[(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11103093

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane?
The IUPAC name of [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane (CID 5377359) is [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane?
The canonical SMILES for [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane is CC1=C(/C=C/C2=CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O[Si](C)(C)C)CC1.
What is the InChIKey of [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane?
The InChIKey is HUKBNFVHIVKFGI-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H52OSi/c1-22(2)11-9-12-24(4)28-18-19-29-25(13-10-20-30(28,29)5)15-16-26-21-27(17-14-23(26)3)31-32(6,7)8/h13,15-16,22,24,27-29H,9-12,14,17-21H2,1-8H3/b16-15+.
What are the key properties of [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane?
[3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane has a molecular weight of 456.83 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 5377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).