3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one

C16H17NO4 — CID 139930642

IUPAC3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
SMILESC=CCC[C@H](O)[C@@H](C=C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H17NO4/c1-3-5-9-13(18)11(4-2)15(19)17-12-8-6-7-10-14(12)21-16(17)20/h3-4,6-8,10-11,13,18H,1-2,5,9H2/t11-,13+/m1/s1
InChIKeyFWQGMSCWZNZKTR-YPMHNXCESA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds6

About 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one

3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one (PubChem CID 139930642) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
PubChem CID139930642
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
SMILESC=CCC[C@H](O)[C@@H](C=C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H17NO4/c1-3-5-9-13(18)11(4-2)15(19)17-12-8-6-7-10-14(12)21-16(17)20/h3-4,6-8,10-11,13,18H,1-2,5,9H2/t11-,13+/m1/s1
InChIKeyFWQGMSCWZNZKTR-YPMHNXCESA-N
XLogP2.36
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
CID 101344654
3-(5-fluoro-3-hydroxypentanoyl)-1,3-benzoxazol-2-one
CID 59907748
3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
CID 67297809
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
CID 138525009
3-(2-phenoxyacetyl)-1,3-benzoxazol-2-one
CID 20965391
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
CID 70161300
3-(2-ethoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965388
3-(1-naphthalen-1-ylnaphthalene-2-carbonyl)-1,3-benzoxazol-2-one
CID 102590829

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one (CID 139930642) is 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one is C=CCC[C@H](O)[C@@H](C=C)C(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is FWQGMSCWZNZKTR-YPMHNXCESA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-5-9-13(18)11(4-2)15(19)17-12-8-6-7-10-14(12)21-16(17)20/h3-4,6-8,10-11,13,18H,1-2,5,9H2/t11-,13+/m1/s1.
What are the key properties of 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one?
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 287.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 139930642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).