2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid

C12H12O9 — CID 57064016

IUPAC2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid
SMILESCc1occc(=O)c1OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12O9/c1-6-10(7(13)2-3-20-6)21-9(16)5-12(19,11(17)18)4-8(14)15/h2-3,19H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyPDIGOPWDIXUJLO-UHFFFAOYSA-N
MW300.22 g/mol
LogP-0.47
Rot. Bonds6

About 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid (PubChem CID 57064016) has the molecular formula C12H12O9 and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid
PubChem CID57064016
Molecular FormulaC12H12O9
Molecular Weight300.22 g/mol
Exact Mass300.05
IUPAC Name2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid
SMILESCc1occc(=O)c1OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12O9/c1-6-10(7(13)2-3-20-6)21-9(16)5-12(19,11(17)18)4-8(14)15/h2-3,19H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyPDIGOPWDIXUJLO-UHFFFAOYSA-N
XLogP-0.47
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid (CID 57064016) is 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid is Cc1occc(=O)c1OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid?
The InChIKey is PDIGOPWDIXUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O9/c1-6-10(7(13)2-3-20-6)21-9(16)5-12(19,11(17)18)4-8(14)15/h2-3,19H,4-5H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid has a molecular weight of 300.22 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 57064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).