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

C13H16O2 — CID 10943596

IUPAC(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)[C@@H](C)C2=O
InChIInChI=1S/C13H16O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-11H,4H2,1-2H3/t8-,9+,10+,11+,13-/m1/s1
InChIKeyUPDXTNAQNMAPBX-ATFQUMLSSA-N
MW204.27 g/mol
LogP1.97
Rot. Bonds1

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

(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 10943596) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID10943596
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)[C@@H](C)C2=O
InChIInChI=1S/C13H16O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-11H,4H2,1-2H3/t8-,9+,10+,11+,13-/m1/s1
InChIKeyUPDXTNAQNMAPBX-ATFQUMLSSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.97
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

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 146187278
1-(2,2,7-Trimethyl-4a,5,6,7,8,8a-hexahydrochromen-6-yl)ethanone
CID 168136925
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1'S,2R,2'R,6'S,7'R)-1',11'-dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10488913
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
CID 10513739
(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10513853
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(1'S,2S,2'R,6'S,7'R)-1',11'-dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10680245
(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10706373

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 10943596) is (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)[C@@H](C)C2=O.
What is the InChIKey of (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is UPDXTNAQNMAPBX-ATFQUMLSSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-11H,4H2,1-2H3/t8-,9+,10+,11+,13-/m1/s1.
What are the key properties of (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 204.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 10943596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).