[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate

C29H42O9S2Si — CID 102316118

IUPAC[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
SMILESCC[C@H](/C=C/COC(=O)OC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C29H42O9S2Si/c1-7-24(15-14-22-36-29(30)35-3)37-23(2)27(38-41(4,5)6)20-21-28(39(31,32)25-16-10-8-11-17-25)40(33,34)26-18-12-9-13-19-26/h8-19,23-24,27-28H,7,20-22H2,1-6H3/b15-14+/t23-,24-,27+/m1/s1
InChIKeyZUWCUKIGDVOBCA-HADRVGLLSA-N
MW626.87 g/mol
LogP5.78
Rot. Bonds16

About [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate

[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate (PubChem CID 102316118) has the molecular formula C29H42O9S2Si and a molecular weight of 626.87 g/mol. Its IUPAC name is [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
PubChem CID102316118
Molecular FormulaC29H42O9S2Si
Molecular Weight626.87 g/mol
Exact Mass626.20
IUPAC Name[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
SMILESCC[C@H](/C=C/COC(=O)OC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C29H42O9S2Si/c1-7-24(15-14-22-36-29(30)35-3)37-23(2)27(38-41(4,5)6)20-21-28(39(31,32)25-16-10-8-11-17-25)40(33,34)26-18-12-9-13-19-26/h8-19,23-24,27-28H,7,20-22H2,1-6H3/b15-14+/t23-,24-,27+/m1/s1
InChIKeyZUWCUKIGDVOBCA-HADRVGLLSA-N
XLogP5.78
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(E,4S)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316114
[(E,4S)-4-[(2S,3R)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 134882652
[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
CID 134886730
[(2S,3R,7Z)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 134927843
[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
CID 134928558
[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate
CID 10076654
[(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] methyl carbonate
CID 10794435
[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 10941098
[(2R,3S,7Z,9R)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 11016961
[(2R,3S,7E,9R)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 11135298
[(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane
CID 102089646
ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate
CID 102316115

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate?
The IUPAC name of [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate (CID 102316118) is [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate.
What is the SMILES notation for [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate?
The canonical SMILES for [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate is CC[C@H](/C=C/COC(=O)OC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C.
What is the InChIKey of [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate?
The InChIKey is ZUWCUKIGDVOBCA-HADRVGLLSA-N. The full InChI is InChI=1S/C29H42O9S2Si/c1-7-24(15-14-22-36-29(30)35-3)37-23(2)27(38-41(4,5)6)20-21-28(39(31,32)25-16-10-8-11-17-25)40(33,34)26-18-12-9-13-19-26/h8-19,23-24,27-28H,7,20-22H2,1-6H3/b15-14+/t23-,24-,27+/m1/s1.
What are the key properties of [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate?
[(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate has a molecular weight of 626.87 g/mol, XLogP of 5.78, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate is sourced from PubChem (CID 102316118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).