methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate

C11H10O7 — CID 54679636

IUPACmethyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H10O7/c1-5-3-6(12)9(11(16)18-5)7(13)4-8(14)10(15)17-2/h3-4,12-13H,1-2H3/b7-4-
InChIKeyLDKSRIXYVINHMB-DAXSKMNVSA-N
MW254.19 g/mol
LogP0.29
Rot. Bonds3

About methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate

methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate (PubChem CID 54679636) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate
PubChem CID54679636
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Namemethyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H10O7/c1-5-3-6(12)9(11(16)18-5)7(13)4-8(14)10(15)17-2/h3-4,12-13H,1-2H3/b7-4-
InChIKeyLDKSRIXYVINHMB-DAXSKMNVSA-N
XLogP0.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate (CID 54679636) is methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1c(O)cc(C)oc1=O.
What is the InChIKey of methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate?
The InChIKey is LDKSRIXYVINHMB-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H10O7/c1-5-3-6(12)9(11(16)18-5)7(13)4-8(14)10(15)17-2/h3-4,12-13H,1-2H3/b7-4-.
What are the key properties of methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate?
methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate has a molecular weight of 254.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-oxobut-3-enoate is sourced from PubChem (CID 54679636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).