(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol

C21H32O4SSi — CID 102294082

IUPAC(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O4SSi/c1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h6-11,15,17-19,22H,12-14H2,1-5H3/t17-,18-,19-,21-/m0/s1
InChIKeyXCNMVNYFUYLIKH-IWFBPKFRSA-N
MW408.64 g/mol
LogP4.32
Rot. Bonds4

About (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol

(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol (PubChem CID 102294082) has the molecular formula C21H32O4SSi and a molecular weight of 408.64 g/mol. Its IUPAC name is (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
PubChem CID102294082
Molecular FormulaC21H32O4SSi
Molecular Weight408.64 g/mol
Exact Mass408.18
IUPAC Name(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O4SSi/c1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h6-11,15,17-19,22H,12-14H2,1-5H3/t17-,18-,19-,21-/m0/s1
InChIKeyXCNMVNYFUYLIKH-IWFBPKFRSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
CID 139040252
[(1S,2R,3aS,8aS)-7-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-2-yl]oxy-tert-butyl-dimethylsilane
CID 168331894
(1R)-1-[(1R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 11101967
[2-[(E)-1-phenylsulfanyloct-2-enyl]-3-trimethylsilyloxycyclopentyl]methanol
CID 140326794
2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol
CID 10025953
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol
CID 101200594
(3aR,4R)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 101872591
(1R)-1-[(1R,2S)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 102092727
(1R)-1-[(1R,2R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 102092728

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The IUPAC name of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol (CID 102294082) is (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The InChIKey is XCNMVNYFUYLIKH-IWFBPKFRSA-N. The full InChI is InChI=1S/C21H32O4SSi/c1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h6-11,15,17-19,22H,12-14H2,1-5H3/t17-,18-,19-,21-/m0/s1.
What are the key properties of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol has a molecular weight of 408.64 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol is sourced from PubChem (CID 102294082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).