2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid

C12H14O13 — CID 68777424

IUPAC2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(C(=O)O)C(O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H14O13/c13-2-3(14)6-7(5(17)9(19)24-6)25-10(20)8(18)12(23,11(21)22)1-4(15)16/h3,6,8,13-14,17-18,23H,1-2H2,(H,15,16)(H,21,22)/t3-,6+,8?,12?/m0/s1
InChIKeyGGVPCZUOZUVYRM-RXAJJMCYSA-N
MW366.23 g/mol
LogP-3.77
Rot. Bonds8

About 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 68777424) has the molecular formula C12H14O13 and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID68777424
Molecular FormulaC12H14O13
Molecular Weight366.23 g/mol
Exact Mass366.04
IUPAC Name2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(C(=O)O)C(O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H14O13/c13-2-3(14)6-7(5(17)9(19)24-6)25-10(20)8(18)12(23,11(21)22)1-4(15)16/h3,6,8,13-14,17-18,23H,1-2H2,(H,15,16)(H,21,22)/t3-,6+,8?,12?/m0/s1
InChIKeyGGVPCZUOZUVYRM-RXAJJMCYSA-N
XLogP-3.77
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500366.23
LogP ≤ 5-3.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 68777424) is 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(C(=O)O)C(O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GGVPCZUOZUVYRM-RXAJJMCYSA-N. The full InChI is InChI=1S/C12H14O13/c13-2-3(14)6-7(5(17)9(19)24-6)25-10(20)8(18)12(23,11(21)22)1-4(15)16/h3,6,8,13-14,17-18,23H,1-2H2,(H,15,16)(H,21,22)/t3-,6+,8?,12?/m0/s1.
What are the key properties of 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 366.23 g/mol, XLogP of -3.77, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 68777424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).