(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

C14H13NO4 — CID 98115909

IUPAC(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCC1=C[C@@]2(Nc3ccccc3O2)C(=C(C)O)C(=O)O1
InChIInChI=1S/C14H13NO4/c1-8-7-14(12(9(2)16)13(17)18-8)15-10-5-3-4-6-11(10)19-14/h3-7,15-16H,1-2H3/t14-/m0/s1
InChIKeyQRYDSVUFDLJOGV-AWEZNQCLSA-N
MW259.26 g/mol
LogP2.48
Rot. Bonds

About (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (PubChem CID 98115909) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.

Molecular Properties

Compound Name(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
PubChem CID98115909
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCC1=C[C@@]2(Nc3ccccc3O2)C(=C(C)O)C(=O)O1
InChIInChI=1S/C14H13NO4/c1-8-7-14(12(9(2)16)13(17)18-8)15-10-5-3-4-6-11(10)19-14/h3-7,15-16H,1-2H3/t14-/m0/s1
InChIKeyQRYDSVUFDLJOGV-AWEZNQCLSA-N
XLogP2.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
CID 98115931
(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
CID 98115918
3-fluoro-4H-1,4-benzoxazine-2-carboxamide
CID 142742316
2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid
CID 88746436
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
2-ethyl-2-methyl-3H-1,3-benzoxazole;hydroiodide
CID 173373912
2-propan-2-ylidene-3H-1,3-benzoxazole
CID 146214721
2-(2-phenyl-3H-1,3-benzoxazol-2-yl)ethanol
CID 102526997
2-methyl-2-(2-oxopropyl)-1H-indol-3-one
CID 121014651
2-amino-3H-1,3-benzoxazole-2-sulfonamide
CID 67147247
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-(4-fluoro-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796006

Frequently Asked Questions

What is the IUPAC name of (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The IUPAC name of (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (CID 98115909) is (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.
What is the SMILES notation for (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The canonical SMILES for (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is CC1=C[C@@]2(Nc3ccccc3O2)C(=C(C)O)C(=O)O1.
What is the InChIKey of (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The InChIKey is QRYDSVUFDLJOGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-7-14(12(9(2)16)13(17)18-8)15-10-5-3-4-6-11(10)19-14/h3-7,15-16H,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one has a molecular weight of 259.26 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is sourced from PubChem (CID 98115909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).