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

C28H48O3SSi — CID 71221821

IUPAC[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)CC(C)(C)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C28H48O3SSi/c1-8-33(9-2,10-3)31-26-17-14-20-28(7)24(18-19-25(26)28)22(4)21-27(5,6)32(29,30)23-15-12-11-13-16-23/h11-13,15-16,22,24-26H,8-10,14,17-21H2,1-7H3/t22-,24-,25+,26+,28-/m1/s1
InChIKeyHNSGQCDUMFXFQE-JVAQIPFMSA-N
MW492.84 g/mol
LogP7.87
Rot. Bonds10

About [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 71221821) has the molecular formula C28H48O3SSi and a molecular weight of 492.84 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
PubChem CID71221821
Molecular FormulaC28H48O3SSi
Molecular Weight492.84 g/mol
Exact Mass492.31
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)CC(C)(C)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C28H48O3SSi/c1-8-33(9-2,10-3)31-26-17-14-20-28(7)24(18-19-25(26)28)22(4)21-27(5,6)32(29,30)23-15-12-11-13-16-23/h11-13,15-16,22,24-26H,8-10,14,17-21H2,1-7H3/t22-,24-,25+,26+,28-/m1/s1
InChIKeyHNSGQCDUMFXFQE-JVAQIPFMSA-N
XLogP7.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 57.87
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)-4-methylpentan-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)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 71221821) is [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)-4-methylpentan-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)-4-methylpentan-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)CC(C)(C)S(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is HNSGQCDUMFXFQE-JVAQIPFMSA-N. The full InChI is InChI=1S/C28H48O3SSi/c1-8-33(9-2,10-3)31-26-17-14-20-28(7)24(18-19-25(26)28)22(4)21-27(5,6)32(29,30)23-15-12-11-13-16-23/h11-13,15-16,22,24-26H,8-10,14,17-21H2,1-7H3/t22-,24-,25+,26+,28-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-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)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 492.84 g/mol, XLogP of 7.87, 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)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 71221821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).