(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid

C15H28O7 — CID 86289844

IUPAC(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1
InChIKeyDGLIIKDKPYKHDK-KMCWBVRRSA-N
MW320.38 g/mol
LogP0.65
Rot. Bonds10

About (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid

(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid (PubChem CID 86289844) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid.

Molecular Properties

Compound Name(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
PubChem CID86289844
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1
InChIKeyDGLIIKDKPYKHDK-KMCWBVRRSA-N
XLogP0.65
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic 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 (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid?
The IUPAC name of (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid (CID 86289844) is (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid.
What is the SMILES notation for (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid?
The canonical SMILES for (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid is C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid?
The InChIKey is DGLIIKDKPYKHDK-KMCWBVRRSA-N. The full InChI is InChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1.
What are the key properties of (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid?
(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid has a molecular weight of 320.38 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid is sourced from PubChem (CID 86289844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).