(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione

C15H20O3 — CID 10911887

IUPAC(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione
SMILESCOC1=CC(=O)[C@]23[C@@H](C)CC[C@H]2C(C)(C)[C@@H]3C1=O
InChIInChI=1S/C15H20O3/c1-8-5-6-10-14(2,3)13-12(17)9(18-4)7-11(16)15(8,10)13/h7-8,10,13H,5-6H2,1-4H3/t8-,10-,13-,15-/m0/s1
InChIKeyAPTFREYQFKJWKG-BOCCBSBMSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

About (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione

(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione (PubChem CID 10911887) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione
PubChem CID10911887
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione
SMILESCOC1=CC(=O)[C@]23[C@@H](C)CC[C@H]2C(C)(C)[C@@H]3C1=O
InChIInChI=1S/C15H20O3/c1-8-5-6-10-14(2,3)13-12(17)9(18-4)7-11(16)15(8,10)13/h7-8,10,13H,5-6H2,1-4H3/t8-,10-,13-,15-/m0/s1
InChIKeyAPTFREYQFKJWKG-BOCCBSBMSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione with MolForge

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Related Compounds

4-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
4-Methoxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 86252818
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314443
(7S)-4-methoxy-7,8-dimethyl-1-prop-2-enylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314797
(1R)-4-methoxy-7,8-dimethyl-1-prop-2-enylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314799

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione?
The IUPAC name of (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione (CID 10911887) is (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione.
What is the SMILES notation for (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione?
The canonical SMILES for (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione is COC1=CC(=O)[C@]23[C@@H](C)CC[C@H]2C(C)(C)[C@@H]3C1=O.
What is the InChIKey of (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione?
The InChIKey is APTFREYQFKJWKG-BOCCBSBMSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-6-10-14(2,3)13-12(17)9(18-4)7-11(16)15(8,10)13/h7-8,10,13H,5-6H2,1-4H3/t8-,10-,13-,15-/m0/s1.
What are the key properties of (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione?
(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione is sourced from PubChem (CID 10911887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).