(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol

C20H33NO4SSi — CID 134886788

IUPAC(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2CC[C@H](O)[C@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C20H33NO4SSi/c1-20(2,3)27(4,5)25-17-12-14-21-13-11-16(22)19(18(17)21)26(23,24)15-9-7-6-8-10-15/h6-10,16-19,22H,11-14H2,1-5H3/t16-,17-,18+,19-/m0/s1
InChIKeyQBMBMFACRFXPCK-OKYOBFRVSA-N
MW411.64 g/mol
LogP3.06
Rot. Bonds4

About (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol

(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol (PubChem CID 134886788) has the molecular formula C20H33NO4SSi and a molecular weight of 411.64 g/mol. Its IUPAC name is (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol.

Molecular Properties

Compound Name(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
PubChem CID134886788
Molecular FormulaC20H33NO4SSi
Molecular Weight411.64 g/mol
Exact Mass411.19
IUPAC Name(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2CC[C@H](O)[C@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C20H33NO4SSi/c1-20(2,3)27(4,5)25-17-12-14-21-13-11-16(22)19(18(17)21)26(23,24)15-9-7-6-8-10-15/h6-10,16-19,22H,11-14H2,1-5H3/t16-,17-,18+,19-/m0/s1
InChIKeyQBMBMFACRFXPCK-OKYOBFRVSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079
(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
CID 101160395
(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15161214
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidine-1-carboxylic acid
CID 90311649

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol?
The IUPAC name of (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol (CID 134886788) is (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol.
What is the SMILES notation for (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol?
The canonical SMILES for (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCN2CC[C@H](O)[C@H](S(=O)(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol?
The InChIKey is QBMBMFACRFXPCK-OKYOBFRVSA-N. The full InChI is InChI=1S/C20H33NO4SSi/c1-20(2,3)27(4,5)25-17-12-14-21-13-11-16(22)19(18(17)21)26(23,24)15-9-7-6-8-10-15/h6-10,16-19,22H,11-14H2,1-5H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol?
(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol has a molecular weight of 411.64 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol is sourced from PubChem (CID 134886788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).