[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

C24H46O2SSi — CID 71221801

IUPAC[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCS(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C24H46O2SSi/c1-9-28(10-2,11-3)26-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-27(25)23(5,6)7/h14,19,21-22H,9-13,15-18H2,1-8H3/t19-,21+,22+,24-,27?/m1/s1
InChIKeyHATLTWSGBGPDGF-JMSROYIISA-N
MW426.78 g/mol
LogP7.09
Rot. Bonds9

About [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 71221801) has the molecular formula C24H46O2SSi and a molecular weight of 426.78 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
PubChem CID71221801
Molecular FormulaC24H46O2SSi
Molecular Weight426.78 g/mol
Exact Mass426.30
IUPAC Name[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCS(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C24H46O2SSi/c1-9-28(10-2,11-3)26-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-27(25)23(5,6)7/h14,19,21-22H,9-13,15-18H2,1-8H3/t19-,21+,22+,24-,27?/m1/s1
InChIKeyHATLTWSGBGPDGF-JMSROYIISA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 57.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 71221801) is [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCS(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is HATLTWSGBGPDGF-JMSROYIISA-N. The full InChI is InChI=1S/C24H46O2SSi/c1-9-28(10-2,11-3)26-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-27(25)23(5,6)7/h14,19,21-22H,9-13,15-18H2,1-8H3/t19-,21+,22+,24-,27?/m1/s1.
What are the key properties of [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 426.78 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 71221801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).