dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate

C17H16O5 — CID 123495127

IUPACdimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C12C=CC3(OC)c4ccccc4C1C32C(=O)OC
InChIInChI=1S/C17H16O5/c1-20-13(18)15-8-9-16(22-3)11-7-5-4-6-10(11)12(15)17(15,16)14(19)21-2/h4-9,12H,1-3H3
InChIKeyJVGCQMUHUIGXOZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.53
Rot. Bonds3

About dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate

dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate (PubChem CID 123495127) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
PubChem CID123495127
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namedimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C12C=CC3(OC)c4ccccc4C1C32C(=O)OC
InChIInChI=1S/C17H16O5/c1-20-13(18)15-8-9-16(22-3)11-7-5-4-6-10(11)12(15)17(15,16)14(19)21-2/h4-9,12H,1-3H3
InChIKeyJVGCQMUHUIGXOZ-UHFFFAOYSA-N
XLogP1.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate?
The IUPAC name of dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate (CID 123495127) is dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate is COC(=O)C12C=CC3(OC)c4ccccc4C1C32C(=O)OC.
What is the InChIKey of dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate?
The InChIKey is JVGCQMUHUIGXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-13(18)15-8-9-16(22-3)11-7-5-4-6-10(11)12(15)17(15,16)14(19)21-2/h4-9,12H,1-3H3.
What are the key properties of dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate?
dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate is sourced from PubChem (CID 123495127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).