methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate

C18H16O16 — CID 139090469

IUPACmethyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)Oc1cc(=O)oc(O)c1C(=O)OC.COC(=O)Oc1cc(=O)oc(O)c1C(=O)OC
InChIInChI=1S/2C9H8O8/c2*1-14-7(11)6-4(16-9(13)15-2)3-5(10)17-8(6)12/h2*3,12H,1-2H3
InChIKeyQYZMGCHATNOUAE-UHFFFAOYSA-N
MW488.31 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate

methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate (PubChem CID 139090469) has the molecular formula C18H16O16 and a molecular weight of 488.31 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
PubChem CID139090469
Molecular FormulaC18H16O16
Molecular Weight488.31 g/mol
Exact Mass488.04
IUPAC Namemethyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)Oc1cc(=O)oc(O)c1C(=O)OC.COC(=O)Oc1cc(=O)oc(O)c1C(=O)OC
InChIInChI=1S/2C9H8O8/c2*1-14-7(11)6-4(16-9(13)15-2)3-5(10)17-8(6)12/h2*3,12H,1-2H3
InChIKeyQYZMGCHATNOUAE-UHFFFAOYSA-N
XLogP0.55
TPSA224.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
CID 135745737
5-[(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13954421
5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
5-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650822
5-[(2E,4E,6E)-7-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650824
5-[3-(4-Hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57549084
5-[5-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553759
5-[5-(4-Methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553802
5-[5-(4-Hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043293
5-[7-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043308
5-[3-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043312
5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59110951

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate (CID 139090469) is methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate is COC(=O)Oc1cc(=O)oc(O)c1C(=O)OC.COC(=O)Oc1cc(=O)oc(O)c1C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate?
The InChIKey is QYZMGCHATNOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O8/c2*1-14-7(11)6-4(16-9(13)15-2)3-5(10)17-8(6)12/h2*3,12H,1-2H3.
What are the key properties of methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate?
methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate has a molecular weight of 488.31 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate is sourced from PubChem (CID 139090469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).