7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one

C10H14O2 — CID 14190434

IUPAC7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1(C)CCC=C2COC(=O)C21
InChIInChI=1S/C10H14O2/c1-10(2)5-3-4-7-6-12-9(11)8(7)10/h4,8H,3,5-6H2,1-2H3
InChIKeySCJXBGIERJDAEE-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds

About 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one

7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 14190434) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one
PubChem CID14190434
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1(C)CCC=C2COC(=O)C21
InChIInChI=1S/C10H14O2/c1-10(2)5-3-4-7-6-12-9(11)8(7)10/h4,8H,3,5-6H2,1-2H3
InChIKeySCJXBGIERJDAEE-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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

Tetrahydromethylphthalic anhydride
CID 3033842
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Drimenin
CID 442202
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
Filifolide A
CID 90472998
(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 162892749
6,6,9a-Trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-1(3H)-one
CID 573137
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 14413455
(3aS,6E,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 101317804
(5aS,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 101740643
Filifolide B
CID 102239722

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one (CID 14190434) is 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one is CC1(C)CCC=C2COC(=O)C21.
What is the InChIKey of 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is SCJXBGIERJDAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)5-3-4-7-6-12-9(11)8(7)10/h4,8H,3,5-6H2,1-2H3.
What are the key properties of 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one?
7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 14190434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).