[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane

C19H34O2SSi — CID 15195654

IUPAC[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCSCOC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C19H34O2SSi/c1-19(2,3)23(5,6)21-18-13-9-12-17(20-14-22-4)15-10-7-8-11-16(15)18/h9,13,16,18H,7-8,10-12,14H2,1-6H3/t16-,18-/m0/s1
InChIKeyQLFDWNWXNIQLJI-WMZOPIPTSA-N
MW354.63 g/mol
LogP6.12
Rot. Bonds5

About [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane

[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15195654) has the molecular formula C19H34O2SSi and a molecular weight of 354.63 g/mol. Its IUPAC name is [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID15195654
Molecular FormulaC19H34O2SSi
Molecular Weight354.63 g/mol
Exact Mass354.20
IUPAC Name[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCSCOC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C19H34O2SSi/c1-19(2,3)23(5,6)21-18-13-9-12-17(20-14-22-4)15-10-7-8-11-16(15)18/h9,13,16,18H,7-8,10-12,14H2,1-6H3/t16-,18-/m0/s1
InChIKeyQLFDWNWXNIQLJI-WMZOPIPTSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane
CID 11090852
(4S,7R)-4-cyclohexyl-2,2-di(propan-2-yl)-7-[(E)-prop-1-enyl]-4,7-dihydro-1,3,2-dioxasilepine
CID 134999408
(4S,7S)-4-cyclohexyl-2,2-di(propan-2-yl)-7-[(E)-prop-1-enyl]-4,7-dihydro-1,3,2-dioxasilepine
CID 135000864
tert-butyl-[(2E,4R,5S,6S,8Z)-3,5-dimethyl-6-(methylsulfanylmethoxy)deca-2,8-dien-4-yl]oxy-dimethylsilane
CID 140765676
tert-butyl-[(2E,4S,5R,6S,8Z)-3,5-dimethyl-6-(methylsulfanylmethoxy)deca-2,8-dien-4-yl]oxy-dimethylsilane
CID 140765678
tert-butyl-[(2E,4S,5S,6S,8Z)-3,5-dimethyl-6-(methylsulfanylmethoxy)deca-2,8-dien-4-yl]oxy-dimethylsilane
CID 140765687
tert-butyl-dimethyl-[(2E,4R,5S,6R)-3,5,9-trimethyl-6-(methylsulfanylmethoxy)deca-2,8-dien-4-yl]oxysilane
CID 140765689

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane (CID 15195654) is [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane is CSCOC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1.
What is the InChIKey of [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QLFDWNWXNIQLJI-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H34O2SSi/c1-19(2,3)23(5,6)21-18-13-9-12-17(20-14-22-4)15-10-7-8-11-16(15)18/h9,13,16,18H,7-8,10-12,14H2,1-6H3/t16-,18-/m0/s1.
What are the key properties of [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane?
[(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 354.63 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-9-(methylsulfanylmethoxy)-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15195654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).