(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid

C28H56O7 — CID 123720065

IUPAC(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(35,27(33)34)26(32)25(31)24(30)23-29/h24-26,29-32,35H,2-23H2,1H3,(H,33,34)/t24-,25-,26+,28-/m1/s1
InChIKeySTQHNISBPFHEFO-WTVRZORLSA-N
MW504.75 g/mol
LogP5.09
Rot. Bonds26

About (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid

(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid (PubChem CID 123720065) has the molecular formula C28H56O7 and a molecular weight of 504.75 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
PubChem CID123720065
Molecular FormulaC28H56O7
Molecular Weight504.75 g/mol
Exact Mass504.40
IUPAC Name(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(35,27(33)34)26(32)25(31)24(30)23-29/h24-26,29-32,35H,2-23H2,1H3,(H,33,34)/t24-,25-,26+,28-/m1/s1
InChIKeySTQHNISBPFHEFO-WTVRZORLSA-N
XLogP5.09
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
bis(dodecanoic acid);(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosanamide
CID 158980177
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
4,4-dihexyltridecane-1,2,3-triol
CID 87647461
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid?
The IUPAC name of (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid (CID 123720065) is (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid?
The canonical SMILES for (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid?
The InChIKey is STQHNISBPFHEFO-WTVRZORLSA-N. The full InChI is InChI=1S/C28H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(35,27(33)34)26(32)25(31)24(30)23-29/h24-26,29-32,35H,2-23H2,1H3,(H,33,34)/t24-,25-,26+,28-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid?
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid has a molecular weight of 504.75 g/mol, XLogP of 5.09, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid is sourced from PubChem (CID 123720065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).