[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate

C35H36O5S — CID 155077304

IUPAC[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)O[C@@H]1COCCCC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36O5S/c36-34(24-32(30-18-9-3-10-19-30)41(37,38)31-20-11-4-12-21-31)40-33-27-39-23-13-22-35(33,25-28-14-5-1-6-15-28)26-29-16-7-2-8-17-29/h1-12,14-21,32-33H,13,22-27H2/t32?,33-/m1/s1
InChIKeyZDWFYHLHKZEGFG-ZHZZGXISSA-N
MW568.74 g/mol
LogP6.79
Rot. Bonds10

About [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate

[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate (PubChem CID 155077304) has the molecular formula C35H36O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate
PubChem CID155077304
Molecular FormulaC35H36O5S
Molecular Weight568.74 g/mol
Exact Mass568.23
IUPAC Name[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)O[C@@H]1COCCCC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36O5S/c36-34(24-32(30-18-9-3-10-19-30)41(37,38)31-20-11-4-12-21-31)40-33-27-39-23-13-22-35(33,25-28-14-5-1-6-15-28)26-29-16-7-2-8-17-29/h1-12,14-21,32-33H,13,22-27H2/t32?,33-/m1/s1
InChIKeyZDWFYHLHKZEGFG-ZHZZGXISSA-N
XLogP6.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate?
The IUPAC name of [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate (CID 155077304) is [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate.
What is the SMILES notation for [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate?
The canonical SMILES for [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate is O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)O[C@@H]1COCCCC1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate?
The InChIKey is ZDWFYHLHKZEGFG-ZHZZGXISSA-N. The full InChI is InChI=1S/C35H36O5S/c36-34(24-32(30-18-9-3-10-19-30)41(37,38)31-20-11-4-12-21-31)40-33-27-39-23-13-22-35(33,25-28-14-5-1-6-15-28)26-29-16-7-2-8-17-29/h1-12,14-21,32-33H,13,22-27H2/t32?,33-/m1/s1.
What are the key properties of [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate?
[(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate has a molecular weight of 568.74 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dibenzyloxepan-3-yl] 3-(benzenesulfonyl)-3-phenylpropanoate is sourced from PubChem (CID 155077304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).