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

C17H28O10 — CID 162954662

IUPAC3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC(=O)OC1(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)
InChIKeyKMOSPRQCWLIEEG-UHFFFAOYSA-N
MW392.40 g/mol
LogP-1.23
Rot. Bonds7

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

3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid (PubChem CID 162954662) has the molecular formula C17H28O10 and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
PubChem CID162954662
Molecular FormulaC17H28O10
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC(=O)OC1(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)
InChIKeyKMOSPRQCWLIEEG-UHFFFAOYSA-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-[2-methyl-5-oxo-3-[2-[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

Related Compounds

3-alpha-Mycarosylerythronolide B
CID 441108
beta-D-Fructofuranosyl-alpha-D-glucopyranoside, monododecanoate
CID 5360776
Saccharose distearate
CID 5360827
Sucrose Dilaurate
CID 5484289
Sucrose Tetraisostearate
CID 138059640
Nepetariaside
CID 131752511
Methyl Glucose Laurate
CID 129627942
Methyl Glucose Isostearate
CID 133065430
Antibiotic A-31438
CID 308371
Physordinose A
CID 46872008
Physordinose B
CID 46872009
Physordinose C
CID 46872116

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid (CID 162954662) is 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC(=O)OC1(C)CCC(=O)O.
What is the InChIKey of 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
The InChIKey is KMOSPRQCWLIEEG-UHFFFAOYSA-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).
What are the key properties of 3-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid?
3-[2-methyl-5-oxo-3-[2-[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-[2-methyl-5-oxo-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 162954662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).