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

C12H14O12 — CID 66714042

IUPAC2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H14O12/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21)/t4-,8+,12?/m0/s1
InChIKeyNMCQKXAJLBBQNV-SHGLXNLUSA-N
MW350.23 g/mol
LogP-2.74
Rot. Bonds8

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

2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 66714042) has the molecular formula C12H14O12 and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-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]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID66714042
Molecular FormulaC12H14O12
Molecular Weight350.23 g/mol
Exact Mass350.05
IUPAC Name2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H14O12/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21)/t4-,8+,12?/m0/s1
InChIKeyNMCQKXAJLBBQNV-SHGLXNLUSA-N
XLogP-2.74
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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]-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]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 66714042) is 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-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]-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]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)O.
What is the InChIKey of 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is NMCQKXAJLBBQNV-SHGLXNLUSA-N. The full InChI is InChI=1S/C12H14O12/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21)/t4-,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]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 350.23 g/mol, XLogP of -2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 10 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]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 66714042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).