methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C11H14O4 — CID 14043053

IUPACmethyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H]2[C@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O4/c1-6-7-4-3-5-8(10(12)14-2)9(7)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyWZRKPEBACTYPBR-RYPBNFRJSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds1

About methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 14043053) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID14043053
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H]2[C@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O4/c1-6-7-4-3-5-8(10(12)14-2)9(7)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyWZRKPEBACTYPBR-RYPBNFRJSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate 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

(1R,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 130921475
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 131142747
methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264119
methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788693
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979333
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 14043053) is methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1CC=C[C@@H]2[C@H]1C(=O)O[C@@H]2C.
What is the InChIKey of methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is WZRKPEBACTYPBR-RYPBNFRJSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-7-4-3-5-8(10(12)14-2)9(7)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 14043053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).