(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C12H14O2 — CID 11412842

IUPAC(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H14O2/c1-6-11(13)9-7-3-4-8(5-7)10(9)12(6)14-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyQKJACBGXBHOYOI-RGOKHQFPSA-N
MW190.24 g/mol
LogP1.93
Rot. Bonds1

About (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11412842) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11412842
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H14O2/c1-6-11(13)9-7-3-4-8(5-7)10(9)12(6)14-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyQKJACBGXBHOYOI-RGOKHQFPSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-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

methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 13167099
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
4-Oxatricyclo[5.2.1.02,6]dec-1(9)-en-10-one
CID 91084393
(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
CID 138980040
CID 4188048
CID 4188048
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
6-Methoxy-3-methyl-1,2,3,3a,7,7a-hexahydroinden-4-one
CID 53974532
3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446069
5-Hydroxy-10-propan-2-ylidenetricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 67873275
9-Methoxytricyclo[5.2.1.02,6]deca-4,8-diene-3-carbaldehyde
CID 87751402
(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 143749112

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11412842) is (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COC1=C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is QKJACBGXBHOYOI-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H14O2/c1-6-11(13)9-7-3-4-8(5-7)10(9)12(6)14-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 190.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11412842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).