7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one

C10H14O2 — CID 539813

IUPAC7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one
SMILESCC1=CCCC2CC(=O)OC12C
InChIInChI=1S/C10H14O2/c1-7-4-3-5-8-6-9(11)12-10(7,8)2/h4,8H,3,5-6H2,1-2H3
InChIKeyHTKSQDWLTRSSFI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one

7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one (PubChem CID 539813) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one
PubChem CID539813
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one
SMILESCC1=CCCC2CC(=O)OC12C
InChIInChI=1S/C10H14O2/c1-7-4-3-5-8-6-9(11)12-10(7,8)2/h4,8H,3,5-6H2,1-2H3
InChIKeyHTKSQDWLTRSSFI-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215
4-Methyltetrahydrophthalic anhydride, cis-
CID 11953727
Filifolide A
CID 90472998
cis-1,2,3,6-Tetrahydro-4-methylphthalic anhydride
CID 74330
(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 11084247
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 14413455
(3S,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 101410414

Frequently Asked Questions

What is the IUPAC name of 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one (CID 539813) is 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one is CC1=CCCC2CC(=O)OC12C.
What is the InChIKey of 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one?
The InChIKey is HTKSQDWLTRSSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-4-3-5-8-6-9(11)12-10(7,8)2/h4,8H,3,5-6H2,1-2H3.
What are the key properties of 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one?
7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 539813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).