[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C25H30O8 — CID 11144948

IUPAC[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOCCO[C@H]1[C@@H](OC)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30O8/c1-16-5-9-18(10-6-16)23(26)31-15-20-21(22(25(29-4)32-20)30-14-13-28-3)33-24(27)19-11-7-17(2)8-12-19/h5-12,20-22,25H,13-15H2,1-4H3/t20-,21-,22-,25+/m1/s1
InChIKeyMWQGXGDYXNDDOG-XAISMOLKSA-N
MW458.51 g/mol
LogP3.09
Rot. Bonds10

About [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11144948) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID11144948
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOCCO[C@H]1[C@@H](OC)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30O8/c1-16-5-9-18(10-6-16)23(26)31-15-20-21(22(25(29-4)32-20)30-14-13-28-3)33-24(27)19-11-7-17(2)8-12-19/h5-12,20-22,25H,13-15H2,1-4H3/t20-,21-,22-,25+/m1/s1
InChIKeyMWQGXGDYXNDDOG-XAISMOLKSA-N
XLogP3.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate 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)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
CID 11136929
[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 11421436
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 11144948) is [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is COCCO[C@H]1[C@@H](OC)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is MWQGXGDYXNDDOG-XAISMOLKSA-N. The full InChI is InChI=1S/C25H30O8/c1-16-5-9-18(10-6-16)23(26)31-15-20-21(22(25(29-4)32-20)30-14-13-28-3)33-24(27)19-11-7-17(2)8-12-19/h5-12,20-22,25H,13-15H2,1-4H3/t20-,21-,22-,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 458.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11144948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).