2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid

C24H46O8 — CID 139709353

IUPAC2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)=COC(CO)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)18-32-20(17-25)21(27)22(28)23(29)24(30)31/h18,20-23,25-29H,2-17H2,1H3,(H,30,31)
InChIKeyPSOPLYGLEWTYRW-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.80
Rot. Bonds22

About 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid

2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid (PubChem CID 139709353) has the molecular formula C24H46O8 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid.

Molecular Properties

Compound Name2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid
PubChem CID139709353
Molecular FormulaC24H46O8
Molecular Weight462.62 g/mol
Exact Mass462.32
IUPAC Name2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)=COC(CO)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)18-32-20(17-25)21(27)22(28)23(29)24(30)31/h18,20-23,25-29H,2-17H2,1H3,(H,30,31)
InChIKeyPSOPLYGLEWTYRW-UHFFFAOYSA-N
XLogP3.80
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic 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,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 142553469
N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87948331
bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173293854
(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
CID 173478632
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid?
The IUPAC name of 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid (CID 139709353) is 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid.
What is the SMILES notation for 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid?
The canonical SMILES for 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid is CCCCCCCCCCCCCCCCC(O)=COC(CO)C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid?
The InChIKey is PSOPLYGLEWTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)18-32-20(17-25)21(27)22(28)23(29)24(30)31/h18,20-23,25-29H,2-17H2,1H3,(H,30,31).
What are the key properties of 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid?
2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid has a molecular weight of 462.62 g/mol, XLogP of 3.80, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid is sourced from PubChem (CID 139709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).