(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one

C17H23NO3S — CID 11324712

IUPAC(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1
InChIInChI=1S/C17H23NO3S/c19-16-14(22-12-6-2-1-3-7-12)9-11-21-17(20)15(16)13-8-4-5-10-18-13/h1-3,6-7,13-16,18-19H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyVAKHXKAPQSGFEZ-QKPAOTATSA-N
MW321.44 g/mol
LogP2.21
Rot. Bonds3

About (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one

(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one (PubChem CID 11324712) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one
PubChem CID11324712
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1
InChIInChI=1S/C17H23NO3S/c19-16-14(22-12-6-2-1-3-7-12)9-11-21-17(20)15(16)13-8-4-5-10-18-13/h1-3,6-7,13-16,18-19H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyVAKHXKAPQSGFEZ-QKPAOTATSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,10S,12R,13R)-2-ethyl-13-[(4-fluorophenyl)sulfanylmethyl]-3,10,13-trihydroxy-10,12,14-trimethyl-1-oxa-6-azacyclopentadecan-15-one
CID 160028686
(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11338873
(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one
CID 11381263
(3S,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11750251

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one?
The IUPAC name of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one (CID 11324712) is (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one?
The canonical SMILES for (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one is O=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1.
What is the InChIKey of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one?
The InChIKey is VAKHXKAPQSGFEZ-QKPAOTATSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16-14(22-12-6-2-1-3-7-12)9-11-21-17(20)15(16)13-8-4-5-10-18-13/h1-3,6-7,13-16,18-19H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one?
(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one has a molecular weight of 321.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one is sourced from PubChem (CID 11324712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).