3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one

C11H16O2 — CID 71345191

IUPAC3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)C=CC2OC(=O)CC2(C)C1
InChIInChI=1S/C11H16O2/c1-10(2)5-4-8-11(3,7-10)6-9(12)13-8/h4-5,8H,6-7H2,1-3H3
InChIKeyXLSZBJZXXVHUAL-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds

About 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one

3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one (PubChem CID 71345191) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one
PubChem CID71345191
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)C=CC2OC(=O)CC2(C)C1
InChIInChI=1S/C11H16O2/c1-10(2)5-4-8-11(3,7-10)6-9(12)13-8/h4-5,8H,6-7H2,1-3H3
InChIKeyXLSZBJZXXVHUAL-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
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

Filifolide A
CID 90472998
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 14413455
Filifolide B
CID 102239722
3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 12368300
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
(3aS,7aS)-3a,6-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one
CID 71361095
cis 3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 11205783
3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163022611
Hexanoic acid, 3,5,5-trimethyl-, oct-3-en-2-yl ester
CID 91693534
6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 19882842
(3aR,7aS)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11116133
(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 11217290

Frequently Asked Questions

What is the IUPAC name of 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one (CID 71345191) is 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one is CC1(C)C=CC2OC(=O)CC2(C)C1.
What is the InChIKey of 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one?
The InChIKey is XLSZBJZXXVHUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2)5-4-8-11(3,7-10)6-9(12)13-8/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one?
3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,5-trimethyl-4,7a-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 71345191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).