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

C29H43NO4 — CID 57392092

IUPAC(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C/C=C/c1ccccc1
InChIInChI=1S/C29H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-27(31)26-24-34-29(33)30(26)28(32)23-18-21-25-19-15-14-16-20-25/h14-22,26-27,31H,2-13,23-24H2,1H3/b21-18+,22-17+/t26-,27+/m0/s1
InChIKeyBCIPGZRDHQQEIQ-JOARDFRGSA-N
MW469.67 g/mol
LogP7.06
Rot. Bonds17

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

(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one (PubChem CID 57392092) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
PubChem CID57392092
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C/C=C/c1ccccc1
InChIInChI=1S/C29H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-27(31)26-24-34-29(33)30(26)28(32)23-18-21-25-19-15-14-16-20-25/h14-22,26-27,31H,2-13,23-24H2,1H3/b21-18+,22-17+/t26-,27+/m0/s1
InChIKeyBCIPGZRDHQQEIQ-JOARDFRGSA-N
XLogP7.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.06
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)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 15949468
(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 10863867
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
[(E)-octadec-1-enyl]benzene
CID 22722345
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
oct-1-enylbenzene;phosphoric acid
CID 159316508
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102362560
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one (CID 57392092) is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C/C=C/c1ccccc1.
What is the InChIKey of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is BCIPGZRDHQQEIQ-JOARDFRGSA-N. The full InChI is InChI=1S/C29H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-27(31)26-24-34-29(33)30(26)28(32)23-18-21-25-19-15-14-16-20-25/h14-22,26-27,31H,2-13,23-24H2,1H3/b21-18+,22-17+/t26-,27+/m0/s1.
What are the key properties of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 469.67 g/mol, XLogP of 7.06, 17 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-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).