(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid

C10H12O4 — CID 131142747

IUPAC(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1C=CC[C@H]2C(=O)O
InChIInChI=1S/C10H12O4/c1-5-6-3-2-4-7(9(11)12)8(6)10(13)14-5/h2-3,5-8H,4H2,1H3,(H,11,12)/t5-,6+,7+,8-/m0/s1
InChIKeyHYBNULSEECDLTB-OSMVPFSASA-N
MW196.20 g/mol
LogP0.82
Rot. Bonds1

About (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid

(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid (PubChem CID 131142747) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
PubChem CID131142747
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1C=CC[C@H]2C(=O)O
InChIInChI=1S/C10H12O4/c1-5-6-3-2-4-7(9(11)12)8(6)10(13)14-5/h2-3,5-8H,4H2,1H3,(H,11,12)/t5-,6+,7+,8-/m0/s1
InChIKeyHYBNULSEECDLTB-OSMVPFSASA-N
XLogP0.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 130921475
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
(8S)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 89019578
(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 59529016
1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 68517342
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11159357
(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide
CID 11346673
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The IUPAC name of (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid (CID 131142747) is (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid.
What is the SMILES notation for (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The canonical SMILES for (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid is C[C@@H]1OC(=O)[C@H]2[C@@H]1C=CC[C@H]2C(=O)O.
What is the InChIKey of (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The InChIKey is HYBNULSEECDLTB-OSMVPFSASA-N. The full InChI is InChI=1S/C10H12O4/c1-5-6-3-2-4-7(9(11)12)8(6)10(13)14-5/h2-3,5-8H,4H2,1H3,(H,11,12)/t5-,6+,7+,8-/m0/s1.
What are the key properties of (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid is sourced from PubChem (CID 131142747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).