2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid

C18H24O9 — CID 163101282

IUPAC2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)26-9-11-12(19)13(20)14(21)15(27-11)25-8-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyRIEWBBNEIJASAJ-UXXRCYHCSA-N
MW384.38 g/mol
LogP-0.34
Rot. Bonds7

About 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid

2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 163101282) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
PubChem CID163101282
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)26-9-11-12(19)13(20)14(21)15(27-11)25-8-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyRIEWBBNEIJASAJ-UXXRCYHCSA-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 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11093666
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
CID 163060604
(2R,3S,4S,5S,6S)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995015
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid (CID 163101282) is 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid is CC(C)(C(=O)O)C(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid?
The InChIKey is RIEWBBNEIJASAJ-UXXRCYHCSA-N. The full InChI is InChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)26-9-11-12(19)13(20)14(21)15(27-11)25-8-10-6-4-3-5-7-10/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 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid?
2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic 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 2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163101282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).