[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate

C26H48O11 — CID 101497196

IUPAC[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCC(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H48O11/c1-3-5-7-9-11-13-21(31)36-24-23(33)20(16-28)35-26(34-17-19(30)18(29)15-27)25(24)37-22(32)14-12-10-8-6-4-2/h18-20,23-30,33H,3-17H2,1-2H3/t18?,19?,20-,23-,24+,25+,26-/m1/s1
InChIKeyUWXUONZCFBMISF-FSWDDADJSA-N
MW536.66 g/mol
LogP1.34
Rot. Bonds20

About [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate

[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate (PubChem CID 101497196) has the molecular formula C26H48O11 and a molecular weight of 536.66 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
PubChem CID101497196
Molecular FormulaC26H48O11
Molecular Weight536.66 g/mol
Exact Mass536.32
IUPAC Name[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCC(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H48O11/c1-3-5-7-9-11-13-21(31)36-24-23(33)20(16-28)35-26(34-17-19(30)18(29)15-27)25(24)37-22(32)14-12-10-8-6-4-2/h18-20,23-30,33H,3-17H2,1-2H3/t18?,19?,20-,23-,24+,25+,26-/m1/s1
InChIKeyUWXUONZCFBMISF-FSWDDADJSA-N
XLogP1.34
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate 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

[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
CID 177439340
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 150669863
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate (CID 101497196) is [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OCC(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate?
The InChIKey is UWXUONZCFBMISF-FSWDDADJSA-N. The full InChI is InChI=1S/C26H48O11/c1-3-5-7-9-11-13-21(31)36-24-23(33)20(16-28)35-26(34-17-19(30)18(29)15-27)25(24)37-22(32)14-12-10-8-6-4-2/h18-20,23-30,33H,3-17H2,1-2H3/t18?,19?,20-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate?
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate has a molecular weight of 536.66 g/mol, XLogP of 1.34, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate is sourced from PubChem (CID 101497196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).