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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Related Compounds

20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411
8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
(10R)-10-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
CID 71261896
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(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
(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 159130930
tert-butyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
CID 155326872

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).