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

C10H12O11 — CID 66713913

IUPAC4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C1O[C@H]([C@@H](O)CO)C(OC(=O)C(O)C(O)C(=O)O)=C1O
InChIInChI=1S/C10H12O11/c11-1-2(12)6-7(5(15)10(19)20-6)21-9(18)4(14)3(13)8(16)17/h2-4,6,11-15H,1H2,(H,16,17)/t2-,3?,4?,6+/m0/s1
InChIKeyMQZASERKALIEFS-RLAUKPOHSA-N
MW308.20 g/mol
LogP-3.62
Rot. Bonds6

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

4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 66713913) has the molecular formula C10H12O11 and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID66713913
Molecular FormulaC10H12O11
Molecular Weight308.20 g/mol
Exact Mass308.04
IUPAC Name4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C1O[C@H]([C@@H](O)CO)C(OC(=O)C(O)C(O)C(=O)O)=C1O
InChIInChI=1S/C10H12O11/c11-1-2(12)6-7(5(15)10(19)20-6)21-9(18)4(14)3(13)8(16)17/h2-4,6,11-15H,1H2,(H,16,17)/t2-,3?,4?,6+/m0/s1
InChIKeyMQZASERKALIEFS-RLAUKPOHSA-N
XLogP-3.62
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.20
LogP ≤ 5-3.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

L-Ascorbic Acid
CID 54670067
Erythorbic Acid
CID 54675810
Calcium Ascorbate
CID 54740489
D-erythro-hex-2-enonic acid, gamma-lactone
CID 54676860
Ferrous Ascorbate
CID 86763295
Magnesium Ascorbate
CID 54682511
Manganese ascorbate
CID 90479050
Zinc Ascorbate
CID 91667835
D-Ascorbic acid
CID 54690394
3-O-Ethylascorbic acid
CID 150736
L-isoascorbic acid
CID 54676315
Npc119107
CID 54676536

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 66713913) is 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid is O=C1O[C@H]([C@@H](O)CO)C(OC(=O)C(O)C(O)C(=O)O)=C1O.
What is the InChIKey of 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is MQZASERKALIEFS-RLAUKPOHSA-N. The full InChI is InChI=1S/C10H12O11/c11-1-2(12)6-7(5(15)10(19)20-6)21-9(18)4(14)3(13)8(16)17/h2-4,6,11-15H,1H2,(H,16,17)/t2-,3?,4?,6+/m0/s1.
What are the key properties of 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 308.20 g/mol, XLogP of -3.62, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 66713913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).