3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid

C24H46O8 — CID 71012807

IUPAC3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)CCOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)16-17-31-24-21(28)19(26)20(27)22(32-24)23(29)30/h18-22,24-28H,2-17H2,1H3,(H,29,30)
InChIKeyKOJNVXUZXVHCFC-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.13
Rot. Bonds19

About 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid (PubChem CID 71012807) has the molecular formula C24H46O8 and a molecular weight of 462.62 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
PubChem CID71012807
Molecular FormulaC24H46O8
Molecular Weight462.62 g/mol
Exact Mass462.32
IUPAC Name3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)CCOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)16-17-31-24-21(28)19(26)20(27)22(32-24)23(29)30/h18-22,24-28H,2-17H2,1H3,(H,29,30)
InChIKeyKOJNVXUZXVHCFC-UHFFFAOYSA-N
XLogP3.13
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
CID 22907753
(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
CID 139024666
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
CID 101105916
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid
CID 11535143
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
CID 102328386
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138177368
6-(2-dodecanoyloxy-3-heptadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138226359

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid (CID 71012807) is 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(O)CCOC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid?
The InChIKey is KOJNVXUZXVHCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)16-17-31-24-21(28)19(26)20(27)22(32-24)23(29)30/h18-22,24-28H,2-17H2,1H3,(H,29,30).
What are the key properties of 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid has a molecular weight of 462.62 g/mol, XLogP of 3.13, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 71012807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).