1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol

C31H44O2Si — CID 177437086

IUPAC1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol
SMILESC=C1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C)CC[C@H](CC(C)(C)O)[C@@H]12
InChIInChI=1S/C31H44O2Si/c1-23-18-19-27(31(7)21-20-24(28(23)31)22-30(5,6)32)33-34(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,24,27-28,32H,1,18-22H2,2-7H3/t24-,27-,28-,31+/m1/s1
InChIKeyFGPJJOBQDKLWNW-AUSJPMGCSA-N
MW476.78 g/mol
LogP6.48
Rot. Bonds6

About 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol

1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol (PubChem CID 177437086) has the molecular formula C31H44O2Si and a molecular weight of 476.78 g/mol. Its IUPAC name is 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol
PubChem CID177437086
Molecular FormulaC31H44O2Si
Molecular Weight476.78 g/mol
Exact Mass476.31
IUPAC Name1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol
SMILESC=C1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C)CC[C@H](CC(C)(C)O)[C@@H]12
InChIInChI=1S/C31H44O2Si/c1-23-18-19-27(31(7)21-20-24(28(23)31)22-30(5,6)32)33-34(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,24,27-28,32H,1,18-22H2,2-7H3/t24-,27-,28-,31+/m1/s1
InChIKeyFGPJJOBQDKLWNW-AUSJPMGCSA-N
XLogP6.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,4R,7aS)-1-(2-hydroxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
CID 56672124
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2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
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2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
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tert-butyl-[[(8S)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]oxy]-diphenylsilane
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol (CID 177437086) is 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol is C=C1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C)CC[C@H](CC(C)(C)O)[C@@H]12.
What is the InChIKey of 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol?
The InChIKey is FGPJJOBQDKLWNW-AUSJPMGCSA-N. The full InChI is InChI=1S/C31H44O2Si/c1-23-18-19-27(31(7)21-20-24(28(23)31)22-30(5,6)32)33-34(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,24,27-28,32H,1,18-22H2,2-7H3/t24-,27-,28-,31+/m1/s1.
What are the key properties of 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol?
1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol has a molecular weight of 476.78 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 177437086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).