(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione

C14H16O3 — CID 10513739

IUPAC(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
SMILESCO[C@]12C=C[C@H]([C@@H]3C=CC(=O)[C@@H]31)C(C)(C)C2=O
InChIInChI=1S/C14H16O3/c1-13(2)9-6-7-14(17-3,12(13)16)11-8(9)4-5-10(11)15/h4-9,11H,1-3H3/t8-,9+,11+,14+/m0/s1
InChIKeyPTJNGAAEIMEMPK-AUDJIGTPSA-N
MW232.28 g/mol
LogP1.54
Rot. Bonds1

About (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione

(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione (PubChem CID 10513739) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
PubChem CID10513739
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
SMILESCO[C@]12C=C[C@H]([C@@H]3C=CC(=O)[C@@H]31)C(C)(C)C2=O
InChIInChI=1S/C14H16O3/c1-13(2)9-6-7-14(17-3,12(13)16)11-8(9)4-5-10(11)15/h4-9,11H,1-3H3/t8-,9+,11+,14+/m0/s1
InChIKeyPTJNGAAEIMEMPK-AUDJIGTPSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1,4-Ethanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-1-methoxy-
CID 341704
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10943931
(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
(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
(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10726794
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
CID 10889786
(1R,2S,6S,7R)-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10911019
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione?
The IUPAC name of (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione (CID 10513739) is (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione?
The canonical SMILES for (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione is CO[C@]12C=C[C@H]([C@@H]3C=CC(=O)[C@@H]31)C(C)(C)C2=O.
What is the InChIKey of (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione?
The InChIKey is PTJNGAAEIMEMPK-AUDJIGTPSA-N. The full InChI is InChI=1S/C14H16O3/c1-13(2)9-6-7-14(17-3,12(13)16)11-8(9)4-5-10(11)15/h4-9,11H,1-3H3/t8-,9+,11+,14+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione?
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione has a molecular weight of 232.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione is sourced from PubChem (CID 10513739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).