[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane

C27H38O6S2Si — CID 134928558

IUPAC[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
SMILESCC[C@H]1/C=C/CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC[C@H](O[Si](C)(C)C)[C@@H](C)O1
InChIInChI=1S/C27H38O6S2Si/c1-6-23-14-13-20-27(34(28,29)24-15-9-7-10-16-24,35(30,31)25-17-11-8-12-18-25)21-19-26(22(2)32-23)33-36(3,4)5/h7-18,22-23,26H,6,19-21H2,1-5H3/b14-13+/t22-,23+,26+/m1/s1
InChIKeyVQSBWIFFAIPKOW-LFGYQTHYSA-N
MW550.82 g/mol
LogP5.77
Rot. Bonds7

About [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane

[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane (PubChem CID 134928558) has the molecular formula C27H38O6S2Si and a molecular weight of 550.82 g/mol. Its IUPAC name is [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
PubChem CID134928558
Molecular FormulaC27H38O6S2Si
Molecular Weight550.82 g/mol
Exact Mass550.19
IUPAC Name[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
SMILESCC[C@H]1/C=C/CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC[C@H](O[Si](C)(C)C)[C@@H](C)O1
InChIInChI=1S/C27H38O6S2Si/c1-6-23-14-13-20-27(34(28,29)24-15-9-7-10-16-24,35(30,31)25-17-11-8-12-18-25)21-19-26(22(2)32-23)33-36(3,4)5/h7-18,22-23,26H,6,19-21H2,1-5H3/b14-13+/t22-,23+,26+/m1/s1
InChIKeyVQSBWIFFAIPKOW-LFGYQTHYSA-N
XLogP5.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 55.77
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'}

Analyze [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane with MolForge

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Related Compounds

(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
CID 11103513
[(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
[(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,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10070297
[(2R,3R)-3-(benzenesulfonyl)-3-pentyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10386180
[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane
CID 10249577
[(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
[(2R,3S,7Z,9R)-5-(benzenesulfonyl)-9-ethyl-2-methyl-2,3,4,5,6,9-hexahydrooxonin-3-yl]oxy-tert-butyl-dimethylsilane
CID 11729858

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane?
The IUPAC name of [(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) is [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane is CC[C@H]1/C=C/CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC[C@H](O[Si](C)(C)C)[C@@H](C)O1.
What is the InChIKey of [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane?
The InChIKey is VQSBWIFFAIPKOW-LFGYQTHYSA-N. The full InChI is InChI=1S/C27H38O6S2Si/c1-6-23-14-13-20-27(34(28,29)24-15-9-7-10-16-24,35(30,31)25-17-11-8-12-18-25)21-19-26(22(2)32-23)33-36(3,4)5/h7-18,22-23,26H,6,19-21H2,1-5H3/b14-13+/t22-,23+,26+/m1/s1.
What are the key properties of [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane?
[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane has a molecular weight of 550.82 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 134928558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).