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

C23H41NO4 — CID 57390325

IUPAC(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)C
InChIInChI=1S/C23H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20-18-28-23(27)24(20)22(26)19(2)3/h16-17,19-21,25H,4-15,18H2,1-3H3/b17-16+/t20-,21+/m0/s1
InChIKeyLBWXILHTKOTKHV-IVDRKEIJSA-N
MW395.58 g/mol
LogP5.61
Rot. Bonds15

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

(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one (PubChem CID 57390325) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
PubChem CID57390325
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)C
InChIInChI=1S/C23H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20-18-28-23(27)24(20)22(26)19(2)3/h16-17,19-21,25H,4-15,18H2,1-3H3/b17-16+/t20-,21+/m0/s1
InChIKeyLBWXILHTKOTKHV-IVDRKEIJSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 55.61
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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Related Compounds

(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-propanoyl-1,3-oxazolidin-2-one
CID 44409716
(4S)-3-hexadecanoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 44409859
(4S)-3-acetyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 44410014
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 56649665
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxytridec-2-enyl]-1,3-oxazolidin-2-one
CID 57399032
(4S)-3-(2,2-dimethylpropanoyl)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 57399033
tert-butyl (4S)-4-[(1R,2E,4E)-1-hydroxypentadeca-2,4-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 76325016
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyundec-2-enyl]-1,3-oxazolidin-2-one
CID 57390274
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxyhept-2-enyl]-1,3-oxazolidin-2-one
CID 57395585
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxynon-2-enyl]-1,3-oxazolidin-2-one
CID 57395586
tert-butyl (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10670742
N-Boc-D-erythro-sphingosine-2,3-N,O-acetonide
CID 44817240

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one (CID 57390325) is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)C.
What is the InChIKey of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is LBWXILHTKOTKHV-IVDRKEIJSA-N. The full InChI is InChI=1S/C23H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20-18-28-23(27)24(20)22(26)19(2)3/h16-17,19-21,25H,4-15,18H2,1-3H3/b17-16+/t20-,21+/m0/s1.
What are the key properties of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one?
(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 395.58 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-methylpropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 57390325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).