[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C27H44O3SSi — CID 57035490

IUPAC[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C=CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C27H44O3SSi/c1-21(13-12-20-31(28,29)22-14-9-8-10-15-22)23-17-18-24-25(16-11-19-27(23,24)5)30-32(6,7)26(2,3)4/h8-10,12-15,21,23-25H,11,16-20H2,1-7H3/t21?,23-,24+,25+,27-/m1/s1
InChIKeyNLVYSSQXACCBFU-QRFATOCHSA-N
MW476.80 g/mol
LogP7.26
Rot. Bonds7

About [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57035490) has the molecular formula C27H44O3SSi and a molecular weight of 476.80 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57035490
Molecular FormulaC27H44O3SSi
Molecular Weight476.80 g/mol
Exact Mass476.28
IUPAC Name[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C=CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C27H44O3SSi/c1-21(13-12-20-31(28,29)22-14-9-8-10-15-22)23-17-18-24-25(16-11-19-27(23,24)5)30-32(6,7)26(2,3)4/h8-10,12-15,21,23-25H,11,16-20H2,1-7H3/t21?,23-,24+,25+,27-/m1/s1
InChIKeyNLVYSSQXACCBFU-QRFATOCHSA-N
XLogP7.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 57035490) is [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(C=CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NLVYSSQXACCBFU-QRFATOCHSA-N. The full InChI is InChI=1S/C27H44O3SSi/c1-21(13-12-20-31(28,29)22-14-9-8-10-15-22)23-17-18-24-25(16-11-19-27(23,24)5)30-32(6,7)26(2,3)4/h8-10,12-15,21,23-25H,11,16-20H2,1-7H3/t21?,23-,24+,25+,27-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 476.80 g/mol, XLogP of 7.26, 7 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-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57035490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).