[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate

C35H66O9 — CID 54296398

IUPAC[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCC)[C@H]1OCC(O)CO
InChIInChI=1S/C35H66O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-23-32(39)43-30(26-37)34-35(41-27-29(38)25-36)31(28-42-34)44-33(40)24-21-19-8-6-4-2/h29-31,34-38H,3-28H2,1-2H3/t29?,30-,31+,34-,35-/m1/s1
InChIKeySBBMTTSUQYFJEA-AYVOCPCMSA-N
MW630.90 g/mol
LogP6.56
Rot. Bonds30

About [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate

[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate (PubChem CID 54296398) has the molecular formula C35H66O9 and a molecular weight of 630.90 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
PubChem CID54296398
Molecular FormulaC35H66O9
Molecular Weight630.90 g/mol
Exact Mass630.47
IUPAC Name[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCC)[C@H]1OCC(O)CO
InChIInChI=1S/C35H66O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-23-32(39)43-30(26-37)34-35(41-27-29(38)25-36)31(28-42-34)44-33(40)24-21-19-8-6-4-2/h29-31,34-38H,3-28H2,1-2H3/t29?,30-,31+,34-,35-/m1/s1
InChIKeySBBMTTSUQYFJEA-AYVOCPCMSA-N
XLogP6.56
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate 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

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
CID 91168604
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939
[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
CID 154935821
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
CID 87500637
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
2,3-dihydroxypropyl tetracosanoate
CID 14542801

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The IUPAC name of [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate (CID 54296398) is [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate.
What is the SMILES notation for [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The canonical SMILES for [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCC)[C@H]1OCC(O)CO.
What is the InChIKey of [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The InChIKey is SBBMTTSUQYFJEA-AYVOCPCMSA-N. The full InChI is InChI=1S/C35H66O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-23-32(39)43-30(26-37)34-35(41-27-29(38)25-36)31(28-42-34)44-33(40)24-21-19-8-6-4-2/h29-31,34-38H,3-28H2,1-2H3/t29?,30-,31+,34-,35-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate?
[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate has a molecular weight of 630.90 g/mol, XLogP of 6.56, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate is sourced from PubChem (CID 54296398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).