3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid

C17H28O10 — CID 162954663

IUPAC3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(=O)O[C@@]1(C)CCC(=O)O
InChIInChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)/t8-,9-,12-,13+,14-,15+,17+/m1/s1
InChIKeyKMOSPRQCWLIEEG-XJHOITHVSA-N
MW392.40 g/mol
LogP-1.23
Rot. Bonds7

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

3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid (PubChem CID 162954663) has the molecular formula C17H28O10 and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
PubChem CID162954663
Molecular FormulaC17H28O10
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(=O)O[C@@]1(C)CCC(=O)O
InChIInChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)/t8-,9-,12-,13+,14-,15+,17+/m1/s1
InChIKeyKMOSPRQCWLIEEG-XJHOITHVSA-N
XLogP-1.23
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid (CID 162954663) is 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid is CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(=O)O[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The InChIKey is KMOSPRQCWLIEEG-XJHOITHVSA-N. The full InChI is InChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)/t8-,9-,12-,13+,14-,15+,17+/m1/s1.
What are the key properties of 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid has a molecular weight of 392.40 g/mol, XLogP of -1.23, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 162954663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).