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

C26H42OSSi — CID 71221900

IUPAC[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-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)CCSc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C26H42OSSi/c1-6-29(7-2,8-3)27-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-28-22-13-10-9-11-14-22/h9-11,13-14,16,21,24-25H,6-8,12,15,17-20H2,1-5H3/t21-,24+,25+,26-/m1/s1
InChIKeyPMROGXZSIFNRRK-CBRSEMLDSA-N
MW430.77 g/mol
LogP8.33
Rot. Bonds10

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

[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 71221900) has the molecular formula C26H42OSSi and a molecular weight of 430.77 g/mol. Its IUPAC name is [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
PubChem CID71221900
Molecular FormulaC26H42OSSi
Molecular Weight430.77 g/mol
Exact Mass430.27
IUPAC Name[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-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)CCSc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C26H42OSSi/c1-6-29(7-2,8-3)27-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-28-22-13-10-9-11-14-22/h9-11,13-14,16,21,24-25H,6-8,12,15,17-20H2,1-5H3/t21-,24+,25+,26-/m1/s1
InChIKeyPMROGXZSIFNRRK-CBRSEMLDSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 58.33
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)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 71221900) is [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-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)CCSc3ccccc3)=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is PMROGXZSIFNRRK-CBRSEMLDSA-N. The full InChI is InChI=1S/C26H42OSSi/c1-6-29(7-2,8-3)27-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-28-22-13-10-9-11-14-22/h9-11,13-14,16,21,24-25H,6-8,12,15,17-20H2,1-5H3/t21-,24+,25+,26-/m1/s1.
What are the key properties of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 430.77 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 71221900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).