(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

C13H14O2 — CID 134966242

IUPAC(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC1=CC(=O)C2=CC=C[C@H]3CO[C@]1(C)[C@@H]23
InChIInChI=1S/C13H14O2/c1-8-6-11(14)10-5-3-4-9-7-15-13(8,2)12(9)10/h3-6,9,12H,7H2,1-2H3/t9-,12+,13-/m0/s1
InChIKeyAAFHZWJSGQSQLW-BIMULSAOSA-N
MW202.25 g/mol
LogP2.03
Rot. Bonds

About (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (PubChem CID 134966242) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.

Molecular Properties

Compound Name(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
PubChem CID134966242
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC1=CC(=O)C2=CC=C[C@H]3CO[C@]1(C)[C@@H]23
InChIInChI=1S/C13H14O2/c1-8-6-11(14)10-5-3-4-9-7-15-13(8,2)12(9)10/h3-6,9,12H,7H2,1-2H3/t9-,12+,13-/m0/s1
InChIKeyAAFHZWJSGQSQLW-BIMULSAOSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7a-Methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580203
(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 102202945
(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134949684
(1S,4R,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966197
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135026987
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
CID 135026988
(1S,4R,12R)-1,11,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135027188
(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135042658
(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 138982312
(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)
CID 154716498
(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716698

Frequently Asked Questions

What is the IUPAC name of (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The IUPAC name of (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (CID 134966242) is (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.
What is the SMILES notation for (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The canonical SMILES for (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is CC1=CC(=O)C2=CC=C[C@H]3CO[C@]1(C)[C@@H]23.
What is the InChIKey of (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The InChIKey is AAFHZWJSGQSQLW-BIMULSAOSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-6-11(14)10-5-3-4-9-7-15-13(8,2)12(9)10/h3-6,9,12H,7H2,1-2H3/t9-,12+,13-/m0/s1.
What are the key properties of (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one has a molecular weight of 202.25 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is sourced from PubChem (CID 134966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).