2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid

C11H16O8 — CID 159985791

IUPAC2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1(CC(=O)O)OCOC(=O)C1O
InChIInChI=1S/C11H16O8/c1-10(2,3)19-9(16)11(4-6(12)13)7(14)8(15)17-5-18-11/h7,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyYCAUNWVBAPHCNU-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.57
Rot. Bonds3

About 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid

2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid (PubChem CID 159985791) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid
PubChem CID159985791
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1(CC(=O)O)OCOC(=O)C1O
InChIInChI=1S/C11H16O8/c1-10(2,3)19-9(16)11(4-6(12)13)7(14)8(15)17-5-18-11/h7,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyYCAUNWVBAPHCNU-UHFFFAOYSA-N
XLogP-0.57
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid with MolForge

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Related Compounds

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CID 3033853
Triisopropyl Citrate
CID 9905074
D-xylobionate
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1,5-Dibutyl methyl hydroxycitrate
CID 9974117
Dactylorhin C
CID 10521921
trimethyl 2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropane-1,2,3-tricarboxylate
CID 16097950
2-(2-Hydroxypropanoyloxy)propane-1,2,3-tricarboxylic acid
CID 17990296
2-(3,4-Dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid
CID 18364615
2-[2-(1,2-Dicarboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 20144011
Acetyl diethyl citrate
CID 21480291
2-(3-Carboxy-2-hydroxypropanoyl)oxypropane-1,2,3-tricarboxylic acid
CID 22044544
2-[2-(1-Carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 54016507

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid (CID 159985791) is 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid is CC(C)(C)OC(=O)C1(CC(=O)O)OCOC(=O)C1O.
What is the InChIKey of 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid?
The InChIKey is YCAUNWVBAPHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-10(2,3)19-9(16)11(4-6(12)13)7(14)8(15)17-5-18-11/h7,14H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid?
2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid has a molecular weight of 276.24 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 159985791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).