(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one

C13H20O2 — CID 10398151

IUPAC(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
SMILESCOC1=CC(=O)C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H20O2/c1-12(2)10-5-6-13(12,3)8-9(14)7-11(10)15-4/h7,10H,5-6,8H2,1-4H3/t10-,13+/m0/s1
InChIKeyBYUPZQOAXCGVLV-GXFFZTMASA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds1

About (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one

(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one (PubChem CID 10398151) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one.

Molecular Properties

Compound Name(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
PubChem CID10398151
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
SMILESCOC1=CC(=O)C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H20O2/c1-12(2)10-5-6-13(12,3)8-9(14)7-11(10)15-4/h7,10H,5-6,8H2,1-4H3/t10-,13+/m0/s1
InChIKeyBYUPZQOAXCGVLV-GXFFZTMASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503
(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
methyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
CID 135053888
methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
CID 135054542
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
CID 135067707
(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
CID 138980040
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)-4-methoxy-3,6,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one
CID 10466127

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one?
The IUPAC name of (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one (CID 10398151) is (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one.
What is the SMILES notation for (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one?
The canonical SMILES for (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one is COC1=CC(=O)C[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one?
The InChIKey is BYUPZQOAXCGVLV-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)10-5-6-13(12,3)8-9(14)7-11(10)15-4/h7,10H,5-6,8H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one?
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one is sourced from PubChem (CID 10398151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).