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

C25H48O3SSi — CID 10718648

IUPAC[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-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)CCCS(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C25H48O3SSi/c1-9-30(10-2,11-3)28-23-15-12-18-25(8)21(16-17-22(23)25)20(4)14-13-19-29(26,27)24(5,6)7/h16,20,22-23H,9-15,17-19H2,1-8H3/t20-,22+,23+,25-/m1/s1
InChIKeyTVUVXBRNRHWTOD-KUVYTWDVSA-N
MW456.81 g/mol
LogP7.14
Rot. Bonds10

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

[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 10718648) has the molecular formula C25H48O3SSi and a molecular weight of 456.81 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
PubChem CID10718648
Molecular FormulaC25H48O3SSi
Molecular Weight456.81 g/mol
Exact Mass456.31
IUPAC Name[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-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)CCCS(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C25H48O3SSi/c1-9-30(10-2,11-3)28-23-15-12-18-25(8)21(16-17-22(23)25)20(4)14-13-19-29(26,27)24(5,6)7/h16,20,22-23H,9-15,17-19H2,1-8H3/t20-,22+,23+,25-/m1/s1
InChIKeyTVUVXBRNRHWTOD-KUVYTWDVSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 57.14
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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Related Compounds

[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10719943
[(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140609925
[(3aR,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 173756336
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600533
[(3aR,4S,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600534
(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene
CID 142019797
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10593436
[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfanylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10787742
(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
CID 58696798
[[[(E,3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]but-1-enyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 58696799
[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 58696816
(2S,3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
CID 58711679

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 10718648) is [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-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)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-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)CCCS(=O)(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is TVUVXBRNRHWTOD-KUVYTWDVSA-N. The full InChI is InChI=1S/C25H48O3SSi/c1-9-30(10-2,11-3)28-23-15-12-18-25(8)21(16-17-22(23)25)20(4)14-13-19-29(26,27)24(5,6)7/h16,20,22-23H,9-15,17-19H2,1-8H3/t20-,22+,23+,25-/m1/s1.
What are the key properties of [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 456.81 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 10718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).