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

C25H43NO4 — CID 56649665

IUPAC(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1
InChIInChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-23(27)22-20-30-25(29)26(22)24(28)21-17-15-16-18-21/h14,19,21-23,27H,2-13,15-18,20H2,1H3/b19-14+/t22-,23+/m0/s1
InChIKeyDWTYFYYEZAOVNP-PZDNBGKCSA-N
MW421.62 g/mol
LogP6.14
Rot. Bonds15

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

(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 56649665) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
PubChem CID56649665
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1
InChIInChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-23(27)22-20-30-25(29)26(22)24(28)21-17-15-16-18-21/h14,19,21-23,27H,2-13,15-18,20H2,1H3/b19-14+/t22-,23+/m0/s1
InChIKeyDWTYFYYEZAOVNP-PZDNBGKCSA-N
XLogP6.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.14
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-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (CID 56649665) is (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1.
What is the InChIKey of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is DWTYFYYEZAOVNP-PZDNBGKCSA-N. The full InChI is InChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-23(27)22-20-30-25(29)26(22)24(28)21-17-15-16-18-21/h14,19,21-23,27H,2-13,15-18,20H2,1H3/b19-14+/t22-,23+/m0/s1.
What are the key properties of (4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 421.62 g/mol, XLogP of 6.14, 15 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-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 56649665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).