[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate

C20H29BrO6SSi — CID 10696896

IUPAC[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1Br
InChIInChI=1S/C20H29BrO6SSi/c1-20(2,3)29(5,6)27-18-16(28(23,24)14-10-8-7-9-11-14)13-12-15(17(18)21)26-19(22)25-4/h7-13,15-18H,1-6H3/t15-,16+,17-,18-/m0/s1
InChIKeyAQIXJUBXVWDCGH-MHORFTMASA-N
MW505.50 g/mol
LogP4.70
Rot. Bonds5

About [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate

[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate (PubChem CID 10696896) has the molecular formula C20H29BrO6SSi and a molecular weight of 505.50 g/mol. Its IUPAC name is [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
PubChem CID10696896
Molecular FormulaC20H29BrO6SSi
Molecular Weight505.50 g/mol
Exact Mass504.06
IUPAC Name[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1Br
InChIInChI=1S/C20H29BrO6SSi/c1-20(2,3)29(5,6)27-18-16(28(23,24)14-10-8-7-9-11-14)13-12-15(17(18)21)26-19(22)25-4/h7-13,15-18H,1-6H3/t15-,16+,17-,18-/m0/s1
InChIKeyAQIXJUBXVWDCGH-MHORFTMASA-N
XLogP4.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The IUPAC name of [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate (CID 10696896) is [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate.
What is the SMILES notation for [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate is COC(=O)O[C@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1Br.
What is the InChIKey of [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The InChIKey is AQIXJUBXVWDCGH-MHORFTMASA-N. The full InChI is InChI=1S/C20H29BrO6SSi/c1-20(2,3)29(5,6)27-18-16(28(23,24)14-10-8-7-9-11-14)13-12-15(17(18)21)26-19(22)25-4/h7-13,15-18H,1-6H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate has a molecular weight of 505.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 10696896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).