6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C12H18O3 — CID 123824699

IUPAC6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC(=O)C1(C)CC2C(=O)OCC2CC1C
InChIInChI=1S/C12H18O3/c1-7-4-9-6-15-11(14)10(9)5-12(7,3)8(2)13/h7,9-10H,4-6H2,1-3H3
InChIKeyXGZOJAPFQZFNQB-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

About 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 123824699) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID123824699
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC(=O)C1(C)CC2C(=O)OCC2CC1C
InChIInChI=1S/C12H18O3/c1-7-4-9-6-15-11(14)10(9)5-12(7,3)8(2)13/h7,9-10H,4-6H2,1-3H3
InChIKeyXGZOJAPFQZFNQB-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 123824699) is 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is CC(=O)C1(C)CC2C(=O)OCC2CC1C.
What is the InChIKey of 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is XGZOJAPFQZFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-4-9-6-15-11(14)10(9)5-12(7,3)8(2)13/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 123824699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).