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

C12H12O3 — CID 10750706

IUPAC(1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C12H12O3/c1-15-9-5-8(13)10-6-2-3-7(4-6)11(10)12(9)14/h5-7H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyQCNCGXSZKXFITG-NKWVEPMBSA-N
MW204.22 g/mol
LogP1.39
Rot. Bonds1

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

(1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione (PubChem CID 10750706) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione.

Molecular Properties

Compound Name(1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
PubChem CID10750706
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C12H12O3/c1-15-9-5-8(13)10-6-2-3-7(4-6)11(10)12(9)14/h5-7H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyQCNCGXSZKXFITG-NKWVEPMBSA-N
XLogP1.39
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 ≤ 51.39
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

5-Methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
CID 71434663
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
2-Methoxy-5-methyl-6-(13-methyltetradecyl)-1,4-benzoquinone
CID 177860815
6-Ethoxy-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-dione
CID 91735351
4-Methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
CID 5314201
6,7-Dimethyl-2-methoxy-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 10751406
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
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
3-[4-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 19757170
5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione
CID 20709226
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 (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The IUPAC name of (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione (CID 10750706) is (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione.
What is the SMILES notation for (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The canonical SMILES for (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione is COC1=CC(=O)C2=C(C1=O)[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The InChIKey is QCNCGXSZKXFITG-NKWVEPMBSA-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/h5-7H,2-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
(1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione has a molecular weight of 204.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione is sourced from PubChem (CID 10750706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).