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

C16H20O2 — CID 11053897

IUPAC(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=CCC1=C[C@]2(OC)C(=O)C(C)[C@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C16H20O2/c1-4-6-11-9-16(18-3)13-8-5-7-12(13)14(11)10(2)15(16)17/h4-5,8-10,12-14H,1,6-7H2,2-3H3/t10?,12-,13+,14-,16-/m1/s1
InChIKeyVVEUTKBBYHYUFK-IMFMJURCSA-N
MW244.33 g/mol
LogP2.91
Rot. Bonds3

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

(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 11053897) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID11053897
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESC=CCC1=C[C@]2(OC)C(=O)C(C)[C@H]1[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C16H20O2/c1-4-6-11-9-16(18-3)13-8-5-7-12(13)14(11)10(2)15(16)17/h4-5,8-10,12-14H,1,6-7H2,2-3H3/t10?,12-,13+,14-,16-/m1/s1
InChIKeyVVEUTKBBYHYUFK-IMFMJURCSA-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

(1S,5S,8R,9S,11S)-1-acetyl-5,9-dimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-4(12)-en-3-one
CID 21597359
1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
4-(Acetyl) amphilectolide
CID 404627
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(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-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 146187278
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (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) is (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is C=CCC1=C[C@]2(OC)C(=O)C(C)[C@H]1[C@@H]1CC=C[C@@H]12.
What is the InChIKey of (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is VVEUTKBBYHYUFK-IMFMJURCSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-6-11-9-16(18-3)13-8-5-7-12(13)14(11)10(2)15(16)17/h4-5,8-10,12-14H,1,6-7H2,2-3H3/t10?,12-,13+,14-,16-/m1/s1.
What are the key properties of (1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7S)-7-methoxy-9-methyl-10-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,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 11053897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).