1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one

C13H16O4 — CID 5314640

IUPAC1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one
SMILESCOC1(O)C=CC(=O)C2=C1C1CCC2(O)CC1
InChIInChI=1S/C13H16O4/c1-17-13(16)7-4-9(14)11-10(13)8-2-5-12(11,15)6-3-8/h4,7-8,15-16H,2-3,5-6H2,1H3
InChIKeyQGKPJKOLBGXBOD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.69
Rot. Bonds1

About 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one

1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one (PubChem CID 5314640) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one.

Molecular Properties

Compound Name1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one
PubChem CID5314640
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one
SMILESCOC1(O)C=CC(=O)C2=C1C1CCC2(O)CC1
InChIInChI=1S/C13H16O4/c1-17-13(16)7-4-9(14)11-10(13)8-2-5-12(11,15)6-3-8/h4,7-8,15-16H,2-3,5-6H2,1H3
InChIKeyQGKPJKOLBGXBOD-UHFFFAOYSA-N
XLogP0.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-diphenylbicyclo[2.2.1]hept-2-en-1-ol
CID 134946703
(5R)-5-hydroxy-5-methoxy-1H-azepin-4-one
CID 135033086
(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol
CID 134875418
1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid
CID 67724625
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
1-methoxyinden-1-ol
CID 22755553
(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione
CID 50993052
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 11021680
(1R,5S)-1-methoxybicyclo[3.2.0]hept-3-en-2-one
CID 102121899
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859117
4-hydroxy-5,5-dimethoxy-4-methylcyclopent-2-en-1-one
CID 71399305
4,4-dimethoxycyclohex-2-en-1-one
CID 134922373

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one?
The IUPAC name of 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one (CID 5314640) is 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one.
What is the SMILES notation for 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one?
The canonical SMILES for 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one is COC1(O)C=CC(=O)C2=C1C1CCC2(O)CC1.
What is the InChIKey of 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one?
The InChIKey is QGKPJKOLBGXBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-13(16)7-4-9(14)11-10(13)8-2-5-12(11,15)6-3-8/h4,7-8,15-16H,2-3,5-6H2,1H3.
What are the key properties of 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one?
1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one is sourced from PubChem (CID 5314640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).