(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C14H18O3 — CID 11075350

IUPAC(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C14H18O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h4-5,7,9-12H,6H2,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyCKAQVHZADLTWMW-KXNHARMFSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds2

About (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 11075350) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID11075350
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C14H18O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h4-5,7,9-12H,6H2,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyCKAQVHZADLTWMW-KXNHARMFSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-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

10-Acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 72828996
(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one
CID 134964258
7-Ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135022991
11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione
CID 139050857
(1R,4R,7S)-7-acetyl-5-fluoro-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 102278926
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101196009

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 11075350) is (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is COC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CC=C[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is CKAQVHZADLTWMW-KXNHARMFSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h4-5,7,9-12H,6H2,1-3H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 234.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 11075350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).