1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

C13H14O3 — CID 5314174

IUPAC1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC12CCC(CC1)C1=C2C(=O)C=CC1=O
InChIInChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-3,8H,4-7H2,1H3
InChIKeyWAOUHYFZTODPPE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.58
Rot. Bonds1

About 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (PubChem CID 5314174) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.

Molecular Properties

Compound Name1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
PubChem CID5314174
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC12CCC(CC1)C1=C2C(=O)C=CC1=O
InChIInChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-3,8H,4-7H2,1H3
InChIKeyWAOUHYFZTODPPE-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1,4-Ethanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-1-methoxy-
CID 341704
(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10943931
1-Methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
CID 5314146
1,5-Dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
CID 5314633
1,6-Dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one
CID 5314640
(1S,2S,7R,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 92271641
(1R,2S,7R,8R)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 92271642
(1R,2S,7R,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 98545664
(1S,2S,7R,8R)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 98545666
(2S,7S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 101614082

Frequently Asked Questions

What is the IUPAC name of 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The IUPAC name of 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (CID 5314174) is 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.
What is the SMILES notation for 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The canonical SMILES for 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is COC12CCC(CC1)C1=C2C(=O)C=CC1=O.
What is the InChIKey of 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The InChIKey is WAOUHYFZTODPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is sourced from PubChem (CID 5314174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).