methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate

C16H12O5 — CID 5171012

IUPACmethyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate
SMILESCOC(=O)c1cccc2c1C1C=CC2C2C(=O)OC(=O)C12
InChIInChI=1S/C16H12O5/c1-20-14(17)10-4-2-3-7-8-5-6-9(11(7)10)13-12(8)15(18)21-16(13)19/h2-6,8-9,12-13H,1H3
InChIKeyFMXJBHKQHZUJOY-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.54
Rot. Bonds1

About methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate

methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate (PubChem CID 5171012) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate
PubChem CID5171012
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Namemethyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate
SMILESCOC(=O)c1cccc2c1C1C=CC2C2C(=O)OC(=O)C12
InChIInChI=1S/C16H12O5/c1-20-14(17)10-4-2-3-7-8-5-6-9(11(7)10)13-12(8)15(18)21-16(13)19/h2-6,8-9,12-13H,1H3
InChIKeyFMXJBHKQHZUJOY-UHFFFAOYSA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate with MolForge

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Related Compounds

methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
CID 11023628
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CID 11918787
dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate
CID 124920213
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CID 95905953
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CID 15100211

Frequently Asked Questions

What is the IUPAC name of methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate?
The IUPAC name of methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate (CID 5171012) is methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate.
What is the SMILES notation for methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate?
The canonical SMILES for methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate is COC(=O)c1cccc2c1C1C=CC2C2C(=O)OC(=O)C12.
What is the InChIKey of methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate?
The InChIKey is FMXJBHKQHZUJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-20-14(17)10-4-2-3-7-8-5-6-9(11(7)10)13-12(8)15(18)21-16(13)19/h2-6,8-9,12-13H,1H3.
What are the key properties of methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate?
methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate is sourced from PubChem (CID 5171012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).