(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione

C11H16O3 — CID 15621671

IUPAC(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1(C)CC(=O)[C@@H]2CC(=O)O[C@]2(C)C1
InChIInChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3/t7-,11+/m0/s1
InChIKeyULGUBVQOTOTNAA-WRWORJQWSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds

About (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione

(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione (PubChem CID 15621671) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione.

Molecular Properties

Compound Name(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
PubChem CID15621671
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1(C)CC(=O)[C@@H]2CC(=O)O[C@]2(C)C1
InChIInChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3/t7-,11+/m0/s1
InChIKeyULGUBVQOTOTNAA-WRWORJQWSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The IUPAC name of (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione (CID 15621671) is (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione.
What is the SMILES notation for (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The canonical SMILES for (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione is CC1(C)CC(=O)[C@@H]2CC(=O)O[C@]2(C)C1.
What is the InChIKey of (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The InChIKey is ULGUBVQOTOTNAA-WRWORJQWSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3/t7-,11+/m0/s1.
What are the key properties of (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione is sourced from PubChem (CID 15621671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).