3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid

C18H24O9 — CID 163060604

IUPAC3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)27-14-11(8-19)26-15(13(21)12(14)20)25-9-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyVGZDULIFBZHTGM-KJWHEZOQSA-N
MW384.38 g/mol
LogP-0.34
Rot. Bonds7

About 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid

3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 163060604) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
PubChem CID163060604
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)27-14-11(8-19)26-15(13(21)12(14)20)25-9-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyVGZDULIFBZHTGM-KJWHEZOQSA-N
XLogP-0.34
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Related Compounds

2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
CID 163101282
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
(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
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 101054269
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 46226516
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid (CID 163060604) is 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO.
What is the InChIKey of 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is VGZDULIFBZHTGM-KJWHEZOQSA-N. The full InChI is InChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)27-14-11(8-19)26-15(13(21)12(14)20)25-9-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid?
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 384.38 g/mol, XLogP of -0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 163060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).