methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate

C14H10O7 — CID 137295327

IUPACmethyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2c(O)cc(C)oc2=O)C=CC(=O)C1=O
InChIInChI=1S/C14H10O7/c1-6-5-9(16)10(14(19)21-6)7-3-4-8(15)12(17)11(7)13(18)20-2/h3-5,16H,1-2H3
InChIKeyNMGJDTAKAFCMKX-UHFFFAOYSA-N
MW290.23 g/mol
LogP0.29
Rot. Bonds2

About methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate

methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate (PubChem CID 137295327) has the molecular formula C14H10O7 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate
PubChem CID137295327
Molecular FormulaC14H10O7
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Namemethyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2c(O)cc(C)oc2=O)C=CC(=O)C1=O
InChIInChI=1S/C14H10O7/c1-6-5-9(16)10(14(19)21-6)7-3-4-8(15)12(17)11(7)13(18)20-2/h3-5,16H,1-2H3
InChIKeyNMGJDTAKAFCMKX-UHFFFAOYSA-N
XLogP0.29
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate (CID 137295327) is methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(c2c(O)cc(C)oc2=O)C=CC(=O)C1=O.
What is the InChIKey of methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NMGJDTAKAFCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7/c1-6-5-9(16)10(14(19)21-6)7-3-4-8(15)12(17)11(7)13(18)20-2/h3-5,16H,1-2H3.
What are the key properties of methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate?
methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 290.23 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5,6-dioxocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 137295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).