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

C27H35BrO8S2Si — CID 10794435

IUPAC[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1Br
InChIInChI=1S/C27H35BrO8S2Si/c1-27(2,3)39(5,6)36-24-21(17-18-22(23(24)28)35-26(29)34-4)25(37(30,31)19-13-9-7-10-14-19)38(32,33)20-15-11-8-12-16-20/h7-18,21-25H,1-6H3/t21-,22+,23+,24+/m1/s1
InChIKeyUIGXGLJXMMUXAY-SBFWRKJZSA-N
MW659.69 g/mol
LogP5.75
Rot. Bonds8

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

[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate (PubChem CID 10794435) has the molecular formula C27H35BrO8S2Si and a molecular weight of 659.69 g/mol. Its IUPAC name is [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
PubChem CID10794435
Molecular FormulaC27H35BrO8S2Si
Molecular Weight659.69 g/mol
Exact Mass658.07
IUPAC Name[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1Br
InChIInChI=1S/C27H35BrO8S2Si/c1-27(2,3)39(5,6)36-24-21(17-18-22(23(24)28)35-26(29)34-4)25(37(30,31)19-13-9-7-10-14-19)38(32,33)20-15-11-8-12-16-20/h7-18,21-25H,1-6H3/t21-,22+,23+,24+/m1/s1
InChIKeyUIGXGLJXMMUXAY-SBFWRKJZSA-N
XLogP5.75
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[(E,4S)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316114
[(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
CID 10696896
(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 10698837
[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316118

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The IUPAC name of [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate (CID 10794435) is [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-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-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate is COC(=O)O[C@H]1C=C[C@@H](C(S(=O)(=O)c2ccccc2)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-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
The InChIKey is UIGXGLJXMMUXAY-SBFWRKJZSA-N. The full InChI is InChI=1S/C27H35BrO8S2Si/c1-27(2,3)39(5,6)36-24-21(17-18-22(23(24)28)35-26(29)34-4)25(37(30,31)19-13-9-7-10-14-19)38(32,33)20-15-11-8-12-16-20/h7-18,21-25H,1-6H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate?
[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate has a molecular weight of 659.69 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 10794435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).