19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid

C25H48O6 — CID 162822019

IUPAC19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCCC(=O)O)C(O)CC1O
InChIInChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)
InChIKeyDUCJPMRHUUCBAA-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.58
Rot. Bonds20

About 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid

19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid (PubChem CID 162822019) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid.

Molecular Properties

Compound Name19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
PubChem CID162822019
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCCC(=O)O)C(O)CC1O
InChIInChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)
InChIKeyDUCJPMRHUUCBAA-UHFFFAOYSA-N
XLogP5.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic 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

8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
6-(3,4-dimethylcyclohexyl)oxyhexanoic acid
CID 64747074
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479

Frequently Asked Questions

What is the IUPAC name of 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid?
The IUPAC name of 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid (CID 162822019) is 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid.
What is the SMILES notation for 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid?
The canonical SMILES for 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid is CC1OC(OCCCCCCCCCCCCCCCCCCC(=O)O)C(O)CC1O.
What is the InChIKey of 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid?
The InChIKey is DUCJPMRHUUCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29).
What are the key properties of 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid?
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid has a molecular weight of 444.65 g/mol, XLogP of 5.58, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid is sourced from PubChem (CID 162822019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).