3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid

C10H18O8 — CID 155796830

IUPAC3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid
SMILESCC(CC(=O)O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O8/c1-4(2-6(12)13)10(17)8(15)7(14)5(3-11)18-9(10)16/h4-5,7-9,11,14-17H,2-3H2,1H3,(H,12,13)/t4?,5-,7-,8+,9?,10-/m1/s1
InChIKeyWQDCIUWRJCCGOR-YSHZCLIISA-N
MW266.25 g/mol
LogP-2.74
Rot. Bonds4

About 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid

3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid (PubChem CID 155796830) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid
PubChem CID155796830
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid
SMILESCC(CC(=O)O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O8/c1-4(2-6(12)13)10(17)8(15)7(14)5(3-11)18-9(10)16/h4-5,7-9,11,14-17H,2-3H2,1H3,(H,12,13)/t4?,5-,7-,8+,9?,10-/m1/s1
InChIKeyWQDCIUWRJCCGOR-YSHZCLIISA-N
XLogP-2.74
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296
(2S,3R,4S,5S,6R)-3-[amino-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57204479
3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
CID 174516009
2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 173356154
3,3-difluoro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58092357
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995
(3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 44603614

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid?
The IUPAC name of 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid (CID 155796830) is 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid.
What is the SMILES notation for 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid?
The canonical SMILES for 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid is CC(CC(=O)O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid?
The InChIKey is WQDCIUWRJCCGOR-YSHZCLIISA-N. The full InChI is InChI=1S/C10H18O8/c1-4(2-6(12)13)10(17)8(15)7(14)5(3-11)18-9(10)16/h4-5,7-9,11,14-17H,2-3H2,1H3,(H,12,13)/t4?,5-,7-,8+,9?,10-/m1/s1.
What are the key properties of 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid?
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of -2.74, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid is sourced from PubChem (CID 155796830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).