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

C15H20O8 — CID 102577490

IUPAC(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O8/c16-7-10-11(17)12(18)13(19)15(23-10)22-9(14(20)21)6-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10+,11+,12-,13+,15+/m0/s1
InChIKeyOCBGGIGDVZVNNU-MYMCGMNMSA-N
MW328.32 g/mol
LogP-1.50
Rot. Bonds6

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

(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 102577490) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID102577490
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O8/c16-7-10-11(17)12(18)13(19)15(23-10)22-9(14(20)21)6-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10+,11+,12-,13+,15+/m0/s1
InChIKeyOCBGGIGDVZVNNU-MYMCGMNMSA-N
XLogP-1.50
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 45360327
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
(2R,3R,4S,5S,6R)-2-benzhydryloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101271138
(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 162843435
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 11713661
disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate
CID 90664052
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 102577490) is (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is O=C(O)[C@H](Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is OCBGGIGDVZVNNU-MYMCGMNMSA-N. The full InChI is InChI=1S/C15H20O8/c16-7-10-11(17)12(18)13(19)15(23-10)22-9(14(20)21)6-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10+,11+,12-,13+,15+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 328.32 g/mol, XLogP of -1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 102577490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).