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

C16H21NO3S — CID 11381263

IUPAC(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1
InChIInChI=1S/C16H21NO3S/c18-15-13(21-11-5-2-1-3-6-11)8-10-20-16(19)14(15)12-7-4-9-17-12/h1-3,5-6,12-15,17-18H,4,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyKLECZYMBMZCEKH-LXTVHRRPSA-N
MW307.41 g/mol
LogP1.82
Rot. Bonds3

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

(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one (PubChem CID 11381263) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one
PubChem CID11381263
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1
InChIInChI=1S/C16H21NO3S/c18-15-13(21-11-5-2-1-3-6-11)8-10-20-16(19)14(15)12-7-4-9-17-12/h1-3,5-6,12-15,17-18H,4,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyKLECZYMBMZCEKH-LXTVHRRPSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one?
The IUPAC name of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one (CID 11381263) is (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one?
The canonical SMILES for (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one is O=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1.
What is the InChIKey of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one?
The InChIKey is KLECZYMBMZCEKH-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15-13(21-11-5-2-1-3-6-11)8-10-20-16(19)14(15)12-7-4-9-17-12/h1-3,5-6,12-15,17-18H,4,7-10H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one?
(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]oxepan-2-one has a molecular weight of 307.41 g/mol, XLogP of 1.82, 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)-pyrrolidin-2-yl]oxepan-2-one is sourced from PubChem (CID 11381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).