20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid

C26H50O7 — CID 162822006

IUPAC20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O
InChIInChI=1S/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)
InChIKeyGQQORDYSENBKGT-UHFFFAOYSA-N
MW474.68 g/mol
LogP4.94
Rot. Bonds21

About 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid

20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid (PubChem CID 162822006) has the molecular formula C26H50O7 and a molecular weight of 474.68 g/mol. Its IUPAC name is 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid.

Molecular Properties

Compound Name20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
PubChem CID162822006
Molecular FormulaC26H50O7
Molecular Weight474.68 g/mol
Exact Mass474.36
IUPAC Name20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O
InChIInChI=1S/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)
InChIKeyGQQORDYSENBKGT-UHFFFAOYSA-N
XLogP4.94
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid?
The IUPAC name of 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid (CID 162822006) is 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid.
What is the SMILES notation for 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid?
The canonical SMILES for 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid is CC1OC(OCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O.
What is the InChIKey of 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid?
The InChIKey is GQQORDYSENBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31).
What are the key properties of 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid?
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid has a molecular weight of 474.68 g/mol, XLogP of 4.94, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid is sourced from PubChem (CID 162822006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).