methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate

C18H14O5 — CID 102261064

IUPACmethyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
SMILESCOC(=O)C12OC(=O)CC1c1ccccc1Oc1ccccc12
InChIInChI=1S/C18H14O5/c1-21-17(20)18-12-7-3-5-9-15(12)22-14-8-4-2-6-11(14)13(18)10-16(19)23-18/h2-9,13H,10H2,1H3
InChIKeyNPMZJEHAIQEANN-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.89
Rot. Bonds1

About methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate

methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate (PubChem CID 102261064) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
PubChem CID102261064
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
SMILESCOC(=O)C12OC(=O)CC1c1ccccc1Oc1ccccc12
InChIInChI=1S/C18H14O5/c1-21-17(20)18-12-7-3-5-9-15(12)22-14-8-4-2-6-11(14)13(18)10-16(19)23-18/h2-9,13H,10H2,1H3
InChIKeyNPMZJEHAIQEANN-UHFFFAOYSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate?
The IUPAC name of methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate (CID 102261064) is methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate?
The canonical SMILES for methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate is COC(=O)C12OC(=O)CC1c1ccccc1Oc1ccccc12.
What is the InChIKey of methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate?
The InChIKey is NPMZJEHAIQEANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-17(20)18-12-7-3-5-9-15(12)22-14-8-4-2-6-11(14)13(18)10-16(19)23-18/h2-9,13H,10H2,1H3.
What are the key properties of methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate?
methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate is sourced from PubChem (CID 102261064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).