(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one

C22H37NO4 — CID 57399032

IUPAC(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-16-20(24)19-17-27-22(26)23(19)21(25)18-14-12-13-15-18/h11,16,18-20,24H,2-10,12-15,17H2,1H3/b16-11+/t19-,20+/m0/s1
InChIKeyDZJBFATWCVYMME-BHTVOWMNSA-N
MW379.54 g/mol
LogP4.97
Rot. Bonds12

About (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one

(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 57399032) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one
PubChem CID57399032
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-16-20(24)19-17-27-22(26)23(19)21(25)18-14-12-13-15-18/h11,16,18-20,24H,2-10,12-15,17H2,1H3/b16-11+/t19-,20+/m0/s1
InChIKeyDZJBFATWCVYMME-BHTVOWMNSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one (CID 57399032) is (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1.
What is the InChIKey of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is DZJBFATWCVYMME-BHTVOWMNSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-16-20(24)19-17-27-22(26)23(19)21(25)18-14-12-13-15-18/h11,16,18-20,24H,2-10,12-15,17H2,1H3/b16-11+/t19-,20+/m0/s1.
What are the key properties of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one?
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 379.54 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57399032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).