(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione

C9H10O3 — CID 11116410

IUPAC(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1=CC(=O)[C@H]2CC(=O)O[C@H]2C1
InChIInChI=1S/C9H10O3/c1-5-2-7(10)6-4-9(11)12-8(6)3-5/h2,6,8H,3-4H2,1H3/t6-,8+/m1/s1
InChIKeyLRKRNIUCBWMBSM-SVRRBLITSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

About (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione

(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione (PubChem CID 11116410) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione.

Molecular Properties

Compound Name(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione
PubChem CID11116410
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1=CC(=O)[C@H]2CC(=O)O[C@H]2C1
InChIInChI=1S/C9H10O3/c1-5-2-7(10)6-4-9(11)12-8(6)3-5/h2,6,8H,3-4H2,1H3/t6-,8+/m1/s1
InChIKeyLRKRNIUCBWMBSM-SVRRBLITSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-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

(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione
CID 637061
(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione
CID 14355934
(5R)-5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one
CID 66552933
(3aR,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione
CID 163042997
Pinnatolide
CID 14830725
7-Oxabicyclo[4.3.0]non-2-en-8-one
CID 12201279
Ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12523924
(3aS,7aR)-4-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 13616448
3,3a,7,7a-Tetrahydro-1-benzofuran-2,6-dione
CID 129888122
Acetic acid, 1-cyclohexenyl-1-(1-cyclopenten-3-one-1-yl)-, ethyl ester
CID 600433
(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11019054
(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11084246

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione?
The IUPAC name of (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione (CID 11116410) is (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione.
What is the SMILES notation for (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione?
The canonical SMILES for (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione is CC1=CC(=O)[C@H]2CC(=O)O[C@H]2C1.
What is the InChIKey of (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione?
The InChIKey is LRKRNIUCBWMBSM-SVRRBLITSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-2-7(10)6-4-9(11)12-8(6)3-5/h2,6,8H,3-4H2,1H3/t6-,8+/m1/s1.
What are the key properties of (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione?
(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione is sourced from PubChem (CID 11116410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).