[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane

C31H42OSi — CID 11167043

IUPAC[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](C[C@@H]1CC2=CCCC[C@H]2C2(CCCCC2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42OSi/c1-30(2,3)33(27-16-7-4-8-17-27,28-18-9-5-10-19-28)24-26-23-25-15-11-12-20-29(25)31(32-26)21-13-6-14-22-31/h4-5,7-10,15-19,26,29H,6,11-14,20-24H2,1-3H3/t26-,29+/m0/s1
InChIKeyATSMMPWRFDCCDT-LITSAYRRSA-N
MW458.76 g/mol
LogP7.27
Rot. Bonds4

About [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane

[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane (PubChem CID 11167043) has the molecular formula C31H42OSi and a molecular weight of 458.76 g/mol. Its IUPAC name is [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane
PubChem CID11167043
Molecular FormulaC31H42OSi
Molecular Weight458.76 g/mol
Exact Mass458.30
IUPAC Name[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](C[C@@H]1CC2=CCCC[C@H]2C2(CCCCC2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42OSi/c1-30(2,3)33(27-16-7-4-8-17-27,28-18-9-5-10-19-28)24-26-23-25-15-11-12-20-29(25)31(32-26)21-13-6-14-22-31/h4-5,7-10,15-19,26,29H,6,11-14,20-24H2,1-3H3/t26-,29+/m0/s1
InChIKeyATSMMPWRFDCCDT-LITSAYRRSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

tert-butyl-[[(2S,4S)-4-pentyloxetan-2-yl]methyl]-diphenylsilane
CID 102506110
tert-butyl-diphenyl-[[(2R,4S)-4-(phenylmethoxymethyl)oxetan-2-yl]methyl]silane
CID 102506117
tert-butyl-[2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpropoxy]-diphenylsilane
CID 57041576
1-[2-[[tert-butyl(diphenyl)silyl]methyl]prop-2-enyl]cyclopentan-1-ol
CID 101034326
3-[[tert-butyl(diphenyl)silyl]methyl]cyclohex-3-en-1-ol
CID 11588340
(2R,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-4-phenylspiro[4.5]dec-3-en-10-one
CID 11751954
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
5-(2-methylphenyl)-1-oxaspiro[3.5]nonane
CID 156803422
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326
(4aR,6aR,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromene-6,1'-cyclohexane]
CID 7001562
3-[[tert-butyl(diphenyl)silyl]methyl]but-3-en-1-ol
CID 15122911

Frequently Asked Questions

What is the IUPAC name of [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane?
The IUPAC name of [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane (CID 11167043) is [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane?
The canonical SMILES for [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane is CC(C)(C)[Si](C[C@@H]1CC2=CCCC[C@H]2C2(CCCCC2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane?
The InChIKey is ATSMMPWRFDCCDT-LITSAYRRSA-N. The full InChI is InChI=1S/C31H42OSi/c1-30(2,3)33(27-16-7-4-8-17-27,28-18-9-5-10-19-28)24-26-23-25-15-11-12-20-29(25)31(32-26)21-13-6-14-22-31/h4-5,7-10,15-19,26,29H,6,11-14,20-24H2,1-3H3/t26-,29+/m0/s1.
What are the key properties of [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane?
[(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane has a molecular weight of 458.76 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aR)-spiro[3,4,6,7,8,8a-hexahydroisochromene-1,1'-cyclohexane]-3-yl]methyl-tert-butyl-diphenylsilane is sourced from PubChem (CID 11167043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).