[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate

C28H40O9S2Si — CID 10941098

IUPAC[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
SMILESCCC(/C=C\COC(=O)OC)O[C@H](C)[C@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C28H40O9S2Si/c1-7-23(15-14-20-35-28(29)34-3)36-22(2)26(37-40(4,5)6)21-27(38(30,31)24-16-10-8-11-17-24)39(32,33)25-18-12-9-13-19-25/h8-19,22-23,26-27H,7,20-21H2,1-6H3/b15-14-/t22-,23?,26+/m1/s1
InChIKeyJQLKYEDXISCPIX-MBAIOENYSA-N
MW612.84 g/mol
LogP5.39
Rot. Bonds15

About [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate

[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate (PubChem CID 10941098) has the molecular formula C28H40O9S2Si and a molecular weight of 612.84 g/mol. Its IUPAC name is [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
PubChem CID10941098
Molecular FormulaC28H40O9S2Si
Molecular Weight612.84 g/mol
Exact Mass612.19
IUPAC Name[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
SMILESCCC(/C=C\COC(=O)OC)O[C@H](C)[C@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C28H40O9S2Si/c1-7-23(15-14-20-35-28(29)34-3)36-22(2)26(37-40(4,5)6)21-27(38(30,31)24-16-10-8-11-17-24)39(32,33)25-18-12-9-13-19-25/h8-19,22-23,26-27H,7,20-21H2,1-6H3/b15-14-/t22-,23?,26+/m1/s1
InChIKeyJQLKYEDXISCPIX-MBAIOENYSA-N
XLogP5.39
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 55.39
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
[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate
CID 135045391
[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate
CID 10076654
[(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-2,3-dihydropyran-2-yl]pent-4-enoxy]-tert-butyl-diphenylsilane
CID 11319414
4-[2,2-Bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 56602044
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate?
The IUPAC name of [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate (CID 10941098) is [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate.
What is the SMILES notation for [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate?
The canonical SMILES for [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate is CCC(/C=C\COC(=O)OC)O[C@H](C)[C@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C.
What is the InChIKey of [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate?
The InChIKey is JQLKYEDXISCPIX-MBAIOENYSA-N. The full InChI is InChI=1S/C28H40O9S2Si/c1-7-23(15-14-20-35-28(29)34-3)36-22(2)26(37-40(4,5)6)21-27(38(30,31)24-16-10-8-11-17-24)39(32,33)25-18-12-9-13-19-25/h8-19,22-23,26-27H,7,20-21H2,1-6H3/b15-14-/t22-,23?,26+/m1/s1.
What are the key properties of [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate?
[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate has a molecular weight of 612.84 g/mol, XLogP of 5.39, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate is sourced from PubChem (CID 10941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).