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

C28H28O6 — CID 11431092

IUPAC[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOc1ccc([C@@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C28H28O6/c1-18-4-8-21(9-5-18)27(29)32-17-26-25(34-28(30)22-10-6-19(2)7-11-22)16-24(33-26)20-12-14-23(31-3)15-13-20/h4-15,24-26H,16-17H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyVSODPPHVYOGIIA-KKUQBAQOSA-N
MW460.53 g/mol
LogP5.22
Rot. Bonds7

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

[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11431092) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID11431092
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOc1ccc([C@@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C28H28O6/c1-18-4-8-21(9-5-18)27(29)32-17-26-25(34-28(30)22-10-6-19(2)7-11-22)16-24(33-26)20-12-14-23(31-3)15-13-20/h4-15,24-26H,16-17H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyVSODPPHVYOGIIA-KKUQBAQOSA-N
XLogP5.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,5S)-5-(4-methoxyphenyl)-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

[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,5R)-5-[4-(2-azidoethyl)phenyl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10553422
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 24879798
[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
CID 101230821
[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757670
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757671
[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11340396

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 11431092) is [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is COc1ccc([C@@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is VSODPPHVYOGIIA-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H28O6/c1-18-4-8-21(9-5-18)27(29)32-17-26-25(34-28(30)22-10-6-19(2)7-11-22)16-24(33-26)20-12-14-23(31-3)15-13-20/h4-15,24-26H,16-17H2,1-3H3/t24-,25-,26+/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 460.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11431092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).