[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate

C24H38O6SSi — CID 139182732

IUPAC[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H38O6SSi/c1-23(2,3)29-22(25)28-17-19-20(30-32(7,8)24(4,5)6)15-12-16-21(19)31(26,27)18-13-10-9-11-14-18/h9-14,16,19-21H,15,17H2,1-8H3/t19-,20+,21-/m1/s1
InChIKeyWQIYTGCWSVXLOF-QHAWAJNXSA-N
MW482.72 g/mol
LogP5.75
Rot. Bonds6

About [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate

[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate (PubChem CID 139182732) has the molecular formula C24H38O6SSi and a molecular weight of 482.72 g/mol. Its IUPAC name is [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate.

Molecular Properties

Compound Name[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate
PubChem CID139182732
Molecular FormulaC24H38O6SSi
Molecular Weight482.72 g/mol
Exact Mass482.22
IUPAC Name[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H38O6SSi/c1-23(2,3)29-22(25)28-17-19-20(30-32(7,8)24(4,5)6)15-12-16-21(19)31(26,27)18-13-10-9-11-14-18/h9-14,16,19-21H,15,17H2,1-8H3/t19-,20+,21-/m1/s1
InChIKeyWQIYTGCWSVXLOF-QHAWAJNXSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
[(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254196
[(2S,3S)-5-(benzenesulfonyl)-2-(methoxymethoxy)-3-methylpentoxy]-tert-butyl-dimethylsilane
CID 134878980
[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate
CID 134880530
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134936211
[1-[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134937814
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
CID 134970403
[3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane
CID 135050285
[(1S,2R,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039373
[(1R,2R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039374

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate?
The IUPAC name of [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate (CID 139182732) is [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate.
What is the SMILES notation for [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate?
The canonical SMILES for [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate is CC(C)(C)OC(=O)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate?
The InChIKey is WQIYTGCWSVXLOF-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H38O6SSi/c1-23(2,3)29-22(25)28-17-19-20(30-32(7,8)24(4,5)6)15-12-16-21(19)31(26,27)18-13-10-9-11-14-18/h9-14,16,19-21H,15,17H2,1-8H3/t19-,20+,21-/m1/s1.
What are the key properties of [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate?
[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate has a molecular weight of 482.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate is sourced from PubChem (CID 139182732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).