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

C16H20O2 — CID 15203586

IUPAC(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=CCC1(C)C(=O)[C@@]2(OC)C=C[C@@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C16H20O2/c1-4-9-15(2)12-8-10-16(18-3,14(15)17)13-7-5-6-11(12)13/h4-5,7-8,10-13H,1,6,9H2,2-3H3/t11-,12+,13-,15?,16+/m0/s1
InChIKeyFXQMTBFTQCNJQX-FZEODDMHSA-N
MW244.33 g/mol
LogP2.91
Rot. Bonds3

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

(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 15203586) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID15203586
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=CCC1(C)C(=O)[C@@]2(OC)C=C[C@@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C16H20O2/c1-4-9-15(2)12-8-10-16(18-3,14(15)17)13-7-5-6-11(12)13/h4-5,7-8,10-13H,1,6,9H2,2-3H3/t11-,12+,13-,15?,16+/m0/s1
InChIKeyFXQMTBFTQCNJQX-FZEODDMHSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.91
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
11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
4,6-Dimethyl-7-prop-1-enyl-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135023117
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
2-Methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587134
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 15203586) is (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is C=CCC1(C)C(=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-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is FXQMTBFTQCNJQX-FZEODDMHSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-9-15(2)12-8-10-16(18-3,14(15)17)13-7-5-6-11(12)13/h4-5,7-8,10-13H,1,6,9H2,2-3H3/t11-,12+,13-,15?,16+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 244.33 g/mol, XLogP of 2.91, 3 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-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 15203586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).