[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate

C23H28O4S — CID 142549129

IUPAC[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate
SMILESCC(CC(=O)OC1COC[C@@H](O)CC1Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H28O4S/c1-17(28-21-10-6-3-7-11-21)12-23(25)27-22-16-26-15-20(24)14-19(22)13-18-8-4-2-5-9-18/h2-11,17,19-20,22,24H,12-16H2,1H3/t17?,19?,20-,22?/m0/s1
InChIKeyBQTSSTMEPWSWCM-OTEZBWDNSA-N
MW400.54 g/mol
LogP4.11
Rot. Bonds7

About [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate

[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate (PubChem CID 142549129) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate.

Molecular Properties

Compound Name[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate
PubChem CID142549129
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate
SMILESCC(CC(=O)OC1COC[C@@H](O)CC1Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H28O4S/c1-17(28-21-10-6-3-7-11-21)12-23(25)27-22-16-26-15-20(24)14-19(22)13-18-8-4-2-5-9-18/h2-11,17,19-20,22,24H,12-16H2,1H3/t17?,19?,20-,22?/m0/s1
InChIKeyBQTSSTMEPWSWCM-OTEZBWDNSA-N
XLogP4.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate?
The IUPAC name of [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate (CID 142549129) is [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate.
What is the SMILES notation for [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate?
The canonical SMILES for [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate is CC(CC(=O)OC1COC[C@@H](O)CC1Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate?
The InChIKey is BQTSSTMEPWSWCM-OTEZBWDNSA-N. The full InChI is InChI=1S/C23H28O4S/c1-17(28-21-10-6-3-7-11-21)12-23(25)27-22-16-26-15-20(24)14-19(22)13-18-8-4-2-5-9-18/h2-11,17,19-20,22,24H,12-16H2,1H3/t17?,19?,20-,22?/m0/s1.
What are the key properties of [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate?
[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate has a molecular weight of 400.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate is sourced from PubChem (CID 142549129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).