(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione

C11H14O3 — CID 58681975

IUPAC(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C11H14O3/c1-7-5-4-6-10(2)8(12)14-9(13)11(7,10)3/h4-5,7H,6H2,1-3H3/t7-,10-,11+/m1/s1
InChIKeyMAPYTYZAIMTMPN-ONOSFVFSSA-N
MW194.23 g/mol
LogP1.68
Rot. Bonds

About (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione

(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione (PubChem CID 58681975) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione
PubChem CID58681975
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C11H14O3/c1-7-5-4-6-10(2)8(12)14-9(13)11(7,10)3/h4-5,7H,6H2,1-3H3/t7-,10-,11+/m1/s1
InChIKeyMAPYTYZAIMTMPN-ONOSFVFSSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.68
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)-3a,4,7a-trimethyl-4,7-dihydro-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

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic anhydride, cis-
CID 98495
2-Octenylsuccinic anhydride, (2E)-
CID 5362689
Methyltetrahydrophthalic anhydride
CID 198243
2-Octenylsuccinic anhydride
CID 534543
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione (CID 58681975) is (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione is C[C@@H]1C=CC[C@]2(C)C(=O)OC(=O)[C@]12C.
What is the InChIKey of (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
The InChIKey is MAPYTYZAIMTMPN-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-4-6-10(2)8(12)14-9(13)11(7,10)3/h4-5,7H,6H2,1-3H3/t7-,10-,11+/m1/s1.
What are the key properties of (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione?
(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 58681975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).