(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C12H12O3 — CID 102513072

IUPAC(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C12H12O3/c1-15-9-5-8(13)10-6-2-3-7(4-6)11(10)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11+/m0/s1
InChIKeyWVMUJEFIURZHSC-AMDBMLIDSA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

About (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 102513072) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID102513072
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C12H12O3/c1-15-9-5-8(13)10-6-2-3-7(4-6)11(10)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11+/m0/s1
InChIKeyWVMUJEFIURZHSC-AMDBMLIDSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione with MolForge

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Related Compounds

(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
6-Ethoxy-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-dione
CID 91735351
(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
CID 10219736
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
1,4-Dihydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 19710581
1,2,3,4-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 19710589
6-Methoxy-3-methyl-1,2,3,3a,7,7a-hexahydroinden-4-one
CID 53974532
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 102513072) is (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is WVMUJEFIURZHSC-AMDBMLIDSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-9-5-8(13)10-6-2-3-7(4-6)11(10)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 204.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 102513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).