(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid

C17H32O7 — CID 86289818

IUPAC(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid
SMILESC[C@H](CCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1
InChIKeyNJSZAOQCCDFSCR-DZGCXMPZSA-N
MW348.44 g/mol
LogP1.42
Rot. Bonds11

About (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid

(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid (PubChem CID 86289818) has the molecular formula C17H32O7 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid.

Molecular Properties

Compound Name(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid
PubChem CID86289818
Molecular FormulaC17H32O7
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Name(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid
SMILESC[C@H](CCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1
InChIKeyNJSZAOQCCDFSCR-DZGCXMPZSA-N
XLogP1.42
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic 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,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid?
The IUPAC name of (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid (CID 86289818) is (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid.
What is the SMILES notation for (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid?
The canonical SMILES for (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid is C[C@H](CCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid?
The InChIKey is NJSZAOQCCDFSCR-DZGCXMPZSA-N. The full InChI is InChI=1S/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1.
What are the key properties of (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid?
(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid has a molecular weight of 348.44 g/mol, XLogP of 1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid is sourced from PubChem (CID 86289818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).