4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C9H14O10 — CID 175294305

IUPAC4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O10/c10-1-2-3(11)6(14)9(18-2)19-8(17)5(13)4(12)7(15)16/h2-6,9-14H,1H2,(H,15,16)/t2-,3-,4?,5?,6-,9?/m1/s1
InChIKeyTZVCMRZCTGDZKC-JRFBJGBQSA-N
MW282.20 g/mol
LogP-4.22
Rot. Bonds5

About 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 175294305) has the molecular formula C9H14O10 and a molecular weight of 282.20 g/mol. Its IUPAC name is 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID175294305
Molecular FormulaC9H14O10
Molecular Weight282.20 g/mol
Exact Mass282.06
IUPAC Name4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O10/c10-1-2-3(11)6(14)9(18-2)19-8(17)5(13)4(12)7(15)16/h2-6,9-14H,1H2,(H,15,16)/t2-,3-,4?,5?,6-,9?/m1/s1
InChIKeyTZVCMRZCTGDZKC-JRFBJGBQSA-N
XLogP-4.22
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.20
LogP ≤ 5-4.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174775232
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
2-methoxyethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 70023537
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 54430474
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 175294305) is 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is O=C(O)C(O)C(O)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is TZVCMRZCTGDZKC-JRFBJGBQSA-N. The full InChI is InChI=1S/C9H14O10/c10-1-2-3(11)6(14)9(18-2)19-8(17)5(13)4(12)7(15)16/h2-6,9-14H,1H2,(H,15,16)/t2-,3-,4?,5?,6-,9?/m1/s1.
What are the key properties of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 282.20 g/mol, XLogP of -4.22, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 175294305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).