(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C9H10O3 — CID 98047488

IUPAC(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1CC=C[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4-7H,3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyLWMIDUUVMLBKQF-DSYKOEDSSA-N
MW166.18 g/mol
LogP0.90
Rot. Bonds

About (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 98047488) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID98047488
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1CC=C[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4-7H,3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyLWMIDUUVMLBKQF-DSYKOEDSSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione 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

4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 160717620
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
CID 124920226
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
5-methylcyclopent-2-ene-1-carbaldehyde
CID 75994699

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 98047488) is (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is C[C@@H]1CC=C[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is LWMIDUUVMLBKQF-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4-7H,3H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98047488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).