4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

C14H16O3 — CID 5314529

IUPAC4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)C2C3C=CC(CC3)C2(C)C1=O
InChIInChI=1S/C14H16O3/c1-14-9-5-3-8(4-6-9)12(14)10(15)7-11(17-2)13(14)16/h3,5,7-9,12H,4,6H2,1-2H3
InChIKeyVUDKIVSPXKMFII-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds1

About 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (PubChem CID 5314529) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
PubChem CID5314529
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)C2C3C=CC(CC3)C2(C)C1=O
InChIInChI=1S/C14H16O3/c1-14-9-5-3-8(4-6-9)12(14)10(15)7-11(17-2)13(14)16/h3,5,7-9,12H,4,6H2,1-2H3
InChIKeyVUDKIVSPXKMFII-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bolinaquinone
CID 10066979
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
Dysideanone B
CID 76321231
Isospongiaquinone
CID 11810478
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
6'-Methyl illimaquinone
CID 452505
5-Epi-Isospongiaquinone
CID 10089796
Dysidavarone A
CID 56964571
Anhydroquassin
CID 10248708
2-Hydroxy-5-methoxy-3-((1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylene-decahydro-naphthalen-1-ylmethyl)-[1,4]benzoquinone
CID 91935541
21-Dehydroxybolinaquinone
CID 25211684
3-[[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 172441586

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The IUPAC name of 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (CID 5314529) is 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The canonical SMILES for 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is COC1=CC(=O)C2C3C=CC(CC3)C2(C)C1=O.
What is the InChIKey of 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The InChIKey is VUDKIVSPXKMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14-9-5-3-8(4-6-9)12(14)10(15)7-11(17-2)13(14)16/h3,5,7-9,12H,4,6H2,1-2H3.
What are the key properties of 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione has a molecular weight of 232.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is sourced from PubChem (CID 5314529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).