21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid

C27H52O7 — CID 163087442

IUPAC21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O
InChIInChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)
InChIKeyYWCSAWTVTUALQW-UHFFFAOYSA-N
MW488.71 g/mol
LogP5.33
Rot. Bonds22

About 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid

21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid (PubChem CID 163087442) has the molecular formula C27H52O7 and a molecular weight of 488.71 g/mol. Its IUPAC name is 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid.

Molecular Properties

Compound Name21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
PubChem CID163087442
Molecular FormulaC27H52O7
Molecular Weight488.71 g/mol
Exact Mass488.37
IUPAC Name21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
SMILESCC1OC(OCCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O
InChIInChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)
InChIKeyYWCSAWTVTUALQW-UHFFFAOYSA-N
XLogP5.33
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.33
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 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid?
The IUPAC name of 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid (CID 163087442) is 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid.
What is the SMILES notation for 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid?
The canonical SMILES for 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid is CC1OC(OCCCCCCCCCCCCCCCCCCC(O)CC(=O)O)C(O)CC1O.
What is the InChIKey of 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid?
The InChIKey is YWCSAWTVTUALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32).
What are the key properties of 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid?
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid has a molecular weight of 488.71 g/mol, XLogP of 5.33, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid is sourced from PubChem (CID 163087442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).