ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate

C21H16O3 — CID 10881615

IUPACethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)c3ccccc3c3ccccc1c23
InChIInChI=1S/C21H16O3/c1-3-24-21(23)17-12(2)18-19-14(9-5-7-11-16(17)19)13-8-4-6-10-15(13)20(18)22/h4-11H,3H2,1-2H3
InChIKeyGQWVQPTXASUUSE-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.43
Rot. Bonds2

About ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate

ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate (PubChem CID 10881615) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
PubChem CID10881615
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Nameethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)c3ccccc3c3ccccc1c23
InChIInChI=1S/C21H16O3/c1-3-24-21(23)17-12(2)18-19-14(9-5-7-11-16(17)19)13-8-4-6-10-15(13)20(18)22/h4-11H,3H2,1-2H3
InChIKeyGQWVQPTXASUUSE-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}

Analyze ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate?
The IUPAC name of ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate (CID 10881615) is ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate.
What is the SMILES notation for ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate?
The canonical SMILES for ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate is CCOC(=O)c1c(C)c2c(=O)c3ccccc3c3ccccc1c23.
What is the InChIKey of ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate?
The InChIKey is GQWVQPTXASUUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-3-24-21(23)17-12(2)18-19-14(9-5-7-11-16(17)19)13-8-4-6-10-15(13)20(18)22/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate?
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate is sourced from PubChem (CID 10881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).