dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate

C15H18O5 — CID 73330319

IUPACdimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C15H18O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h3-8H2,1-2H3
InChIKeyGOSIHIZVEQFABN-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.86
Rot. Bonds2

About dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate

dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate (PubChem CID 73330319) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
PubChem CID73330319
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C15H18O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h3-8H2,1-2H3
InChIKeyGOSIHIZVEQFABN-UHFFFAOYSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.86
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-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate (CID 73330319) is dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(CCC(=O)CC2)C1.
What is the InChIKey of dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The InChIKey is GOSIHIZVEQFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-19-14(17)12-7-9-3-5-11(16)6-4-10(9)8-13(12)15(18)20-2/h3-8H2,1-2H3.
What are the key properties of dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate is sourced from PubChem (CID 73330319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).