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

C13H14O2 — CID 10726794

IUPAC(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=C1C(=O)[C@@]2(OC)C=C[C@@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C13H14O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-7,9-11H,1,4H2,2H3/t9-,10-,11-,13+/m0/s1
InChIKeyQVTOWBYRNNSYEY-MRBYEJRBSA-N
MW202.25 g/mol
LogP1.89
Rot. Bonds1

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

(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 10726794) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID10726794
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=C1C(=O)[C@@]2(OC)C=C[C@@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C13H14O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-7,9-11H,1,4H2,2H3/t9-,10-,11-,13+/m0/s1
InChIKeyQVTOWBYRNNSYEY-MRBYEJRBSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
CID 10513739
(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
(1R,2S,6S,7R,9R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10988522
(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 11030999
(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11053897
(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11074981
(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11075350
(1R,2S,6S,7R)-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,8-dione
CID 11085649

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 10726794) is (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is C=C1C(=O)[C@@]2(OC)C=C[C@@H]1[C@@H]1CC=C[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is QVTOWBYRNNSYEY-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-9-6-7-13(15-2,12(8)14)11-5-3-4-10(9)11/h3,5-7,9-11H,1,4H2,2H3/t9-,10-,11-,13+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 202.25 g/mol, XLogP of 1.89, 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)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 10726794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).