[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

C26H44O3SSi — CID 58783113

IUPAC[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H44O3SSi/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,6-8,12,15-20H2,1-5H3/t21-,23-,24+,25+,26-/m1/s1
InChIKeyRKQNUSOAZOHEBE-BMLQBVLXSA-N
MW464.79 g/mol
LogP7.09
Rot. Bonds10

About [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 58783113) has the molecular formula C26H44O3SSi and a molecular weight of 464.79 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
PubChem CID58783113
Molecular FormulaC26H44O3SSi
Molecular Weight464.79 g/mol
Exact Mass464.28
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H44O3SSi/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,6-8,12,15-20H2,1-5H3/t21-,23-,24+,25+,26-/m1/s1
InChIKeyRKQNUSOAZOHEBE-BMLQBVLXSA-N
XLogP7.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.79
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 58783113) is [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is RKQNUSOAZOHEBE-BMLQBVLXSA-N. The full InChI is InChI=1S/C26H44O3SSi/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,6-8,12,15-20H2,1-5H3/t21-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 464.79 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 58783113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).