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

C9H16O8 — CID 135130488

IUPAC(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESC[C@H](OC1OC(CO)[C@H](O)[C@H](O)C1O)C(=O)O
InChIInChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/t3-,4?,5-,6-,7?,9?/m0/s1
InChIKeyUHBAFOKDFZXQAZ-WQUCPPDLSA-N
MW252.22 g/mol
LogP-2.72
Rot. Bonds4

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

(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 135130488) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID135130488
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESC[C@H](OC1OC(CO)[C@H](O)[C@H](O)C1O)C(=O)O
InChIInChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/t3-,4?,5-,6-,7?,9?/m0/s1
InChIKeyUHBAFOKDFZXQAZ-WQUCPPDLSA-N
XLogP-2.72
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 135130488) is (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is C[C@H](OC1OC(CO)[C@H](O)[C@H](O)C1O)C(=O)O.
What is the InChIKey of (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is UHBAFOKDFZXQAZ-WQUCPPDLSA-N. The full InChI is InChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/t3-,4?,5-,6-,7?,9?/m0/s1.
What are the key properties of (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 252.22 g/mol, XLogP of -2.72, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 135130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).