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

C9H16O9 — CID 91190747

IUPAC(2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESO=C(O)[C@@](O)(CO)[C@H]1O[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-IDKXIYKKSA-N
MW268.22 g/mol
LogP-4.36
Rot. Bonds4

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

(2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (PubChem CID 91190747) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
PubChem CID91190747
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name(2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESO=C(O)[C@@](O)(CO)[C@H]1O[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-IDKXIYKKSA-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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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Botcinin H
CID 11529345
alpha-D-Ko
CID 25113109
2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid
CID 46228254
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
Ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
CID 15691044
Xylariolide B
CID 46832766
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
GlyTouCan:G22022PH
CID 129716240
4-beta-Glucosylmannose
CID 10042984
4-Galactosylxylose
CID 10267499

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (CID 91190747) is (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is O=C(O)[C@@](O)(CO)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is FVCFFMRRJJJPCT-IDKXIYKKSA-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 (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
(2R)-2,3-dihydroxy-2-[(2S,3S,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 (2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 91190747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).