(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H16O4 — CID 11459300

IUPAC(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C)C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9?,14?/m0/s1
InChIKeyIXWCWIVRHATZNI-QJWLJZLASA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds2

About (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11459300) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID11459300
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C)C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9?,14?/m0/s1
InChIKeyIXWCWIVRHATZNI-QJWLJZLASA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102418381
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 15316291
(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 100968737
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308998
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98049187

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11459300) is (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)C2(C)C(C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is IXWCWIVRHATZNI-QJWLJZLASA-N. The full InChI is InChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9?,14?/m0/s1.
What are the key properties of (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).