2,4-Benzofurandione, hexahydro-3a-methyl-6-(1-methylethyl)-, (3aR-(3a-alpha,6-alpha,7a-alpha))-

HCID 55835

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Basic information

CAS: 88580-85-2
Standard SMILES: CC(C)C1CC(=O)C2(C)CC(=O)OC2C1
InChIKey: XSWFLOYZQXCBKI-UHFFFAOYSA-N
Molecular formula: C12H18O3
Average molar mass: 210.27 g/mol
Monoisotopic mass: 210.12559443

Names & identifiers

Preferred name: 2,4-Benzofurandione, hexahydro-3a-methyl-6-(1-methylethyl)-, (3aR-(3a-alpha,6-alpha,7a-alpha))-
IUPAC: 3a-methyl-6-propan-2-yl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2,4-dione

Names & synonyms

2,4-Benzofurandione, hexahydro-3a-methyl-6-(1-methylethyl)-, (3aR-(3a-alpha,6-alpha,7a-alpha))-RefChem:1059666Benzofuran-2,4(3H,5H)-dione, tetrahydro-3a-methyl-6-(1-methylethyl)-, (3ar,6R)-DTXSID8010082433a-methyl-6-propan-2-yl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2,4-dione3a-Methyl-6-(propan-2-yl)hexahydro-1-benzofuran-2,4-dione

Database identifiers

CAS: 88580-85-2
PubChem CID: 55835
DTXSID: DTXSID801008243

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 308

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