2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

C9H16O9 — CID 66748198

IUPAC2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESO=C(O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c10-1-3-4(12)5(13)6(14)7(18-3)9(17,2-11)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4-,5+,6-,7?,9?/m1/s1
InChIKeyFVCFFMRRJJJPCT-ULKACBFISA-N
MW268.22 g/mol
LogP-4.36
Rot. Bonds4

About 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (PubChem CID 66748198) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
PubChem CID66748198
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESO=C(O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c10-1-3-4(12)5(13)6(14)7(18-3)9(17,2-11)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4-,5+,6-,7?,9?/m1/s1
InChIKeyFVCFFMRRJJJPCT-ULKACBFISA-N
XLogP-4.36
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-4.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (CID 66748198) is 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is O=C(O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is FVCFFMRRJJJPCT-ULKACBFISA-N. The full InChI is InChI=1S/C9H16O9/c10-1-3-4(12)5(13)6(14)7(18-3)9(17,2-11)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4-,5+,6-,7?,9?/m1/s1.
What are the key properties of 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid has a molecular weight of 268.22 g/mol, XLogP of -4.36, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 66748198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).