4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid

C11H16O8 — CID 143507655

IUPAC4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
SMILESO=CCC1C(O)OCC(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C11H16O8/c12-4-3-6-10(16)7(5-18-11(6)17)19-9(15)2-1-8(13)14/h4,6-7,10-11,16-17H,1-3,5H2,(H,13,14)
InChIKeyBBPWJTDJYKVPRT-UHFFFAOYSA-N
MW276.24 g/mol
LogP-1.32
Rot. Bonds6

About 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid

4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 143507655) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
PubChem CID143507655
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
SMILESO=CCC1C(O)OCC(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C11H16O8/c12-4-3-6-10(16)7(5-18-11(6)17)19-9(15)2-1-8(13)14/h4,6-7,10-11,16-17H,1-3,5H2,(H,13,14)
InChIKeyBBPWJTDJYKVPRT-UHFFFAOYSA-N
XLogP-1.32
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
CID 156572981
4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 129288700
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
4-[[(3R,6S)-6-[(E)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 144610377
4-[[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139102
4-(dioxetan-3-yloxy)-4-oxobutanoic acid
CID 23030726
4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid
CID 123273312
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310
4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 158049664
4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
CID 122695941

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid (CID 143507655) is 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid is O=CCC1C(O)OCC(OC(=O)CCC(=O)O)C1O.
What is the InChIKey of 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is BBPWJTDJYKVPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c12-4-3-6-10(16)7(5-18-11(6)17)19-9(15)2-1-8(13)14/h4,6-7,10-11,16-17H,1-3,5H2,(H,13,14).
What are the key properties of 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid?
4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 276.24 g/mol, XLogP of -1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 143507655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).