6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid

C24H48O9 — CID 123149520

IUPAC6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESCCCCCCCCCCCCCCC(O)C(O)CCOC(O)C(O)C(O)C(O)CC(=O)O
InChIInChI=1S/C24H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(25)19(26)15-16-33-24(32)23(31)22(30)20(27)17-21(28)29/h18-20,22-27,30-32H,2-17H2,1H3,(H,28,29)
InChIKeyQPYRODDZXVGBCA-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.08
Rot. Bonds23

About 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid

6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 123149520) has the molecular formula C24H48O9 and a molecular weight of 480.64 g/mol. Its IUPAC name is 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID123149520
Molecular FormulaC24H48O9
Molecular Weight480.64 g/mol
Exact Mass480.33
IUPAC Name6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESCCCCCCCCCCCCCCC(O)C(O)CCOC(O)C(O)C(O)C(O)CC(=O)O
InChIInChI=1S/C24H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(25)19(26)15-16-33-24(32)23(31)22(30)20(27)17-21(28)29/h18-20,22-27,30-32H,2-17H2,1H3,(H,28,29)
InChIKeyQPYRODDZXVGBCA-UHFFFAOYSA-N
XLogP2.08
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 52.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxypentadecanoic acid
CID 22348655
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5,6-dihydroxyoctadecanoic acid
CID 5282926
4-bromo-3-hydroxydodecanoic acid
CID 88665976
4-chloro-3-hydroxydecanoic acid
CID 88665984
3-hydroxy-4-methylnonanoic acid
CID 118395332
nonacosane-14,15-diol
CID 91509633
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
4-hydroxy-3-methyloctanoic acid
CID 19371970
3-tetradecyloctadecanoic acid
CID 18954670

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid (CID 123149520) is 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid is CCCCCCCCCCCCCCC(O)C(O)CCOC(O)C(O)C(O)C(O)CC(=O)O.
What is the InChIKey of 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is QPYRODDZXVGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(25)19(26)15-16-33-24(32)23(31)22(30)20(27)17-21(28)29/h18-20,22-27,30-32H,2-17H2,1H3,(H,28,29).
What are the key properties of 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 480.64 g/mol, XLogP of 2.08, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxyoctadecoxy)-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 123149520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).