2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid

C13H16O11 — CID 70645524

IUPAC2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid
SMILESCC(=O)CC(O)(CC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)C(=O)O
InChIInChI=1S/C13H16O11/c1-5(14)2-13(22,12(20)21)3-7(16)23-4-6(15)10-8(17)9(18)11(19)24-10/h6,10,15,17-18,22H,2-4H2,1H3,(H,20,21)/t6-,10+,13?/m0/s1
InChIKeyQACOHHDNXGJGPZ-XGGLBAPHSA-N
MW348.26 g/mol
LogP-1.67
Rot. Bonds8

About 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid

2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid (PubChem CID 70645524) has the molecular formula C13H16O11 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid
PubChem CID70645524
Molecular FormulaC13H16O11
Molecular Weight348.26 g/mol
Exact Mass348.07
IUPAC Name2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid
SMILESCC(=O)CC(O)(CC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)C(=O)O
InChIInChI=1S/C13H16O11/c1-5(14)2-13(22,12(20)21)3-7(16)23-4-6(15)10-8(17)9(18)11(19)24-10/h6,10,15,17-18,22H,2-4H2,1H3,(H,20,21)/t6-,10+,13?/m0/s1
InChIKeyQACOHHDNXGJGPZ-XGGLBAPHSA-N
XLogP-1.67
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid?
The IUPAC name of 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid (CID 70645524) is 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid.
What is the SMILES notation for 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid?
The canonical SMILES for 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid is CC(=O)CC(O)(CC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)C(=O)O.
What is the InChIKey of 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid?
The InChIKey is QACOHHDNXGJGPZ-XGGLBAPHSA-N. The full InChI is InChI=1S/C13H16O11/c1-5(14)2-13(22,12(20)21)3-7(16)23-4-6(15)10-8(17)9(18)11(19)24-10/h6,10,15,17-18,22H,2-4H2,1H3,(H,20,21)/t6-,10+,13?/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid?
2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid has a molecular weight of 348.26 g/mol, XLogP of -1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid is sourced from PubChem (CID 70645524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).