[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate

C23H24O6 — CID 169212973

IUPAC[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC[C@]1(COC(=O)c2ccc(C)cc2)OC(=O)C[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24O6/c1-4-23(14-27-21(25)17-9-5-15(2)6-10-17)19(13-20(24)29-23)28-22(26)18-11-7-16(3)8-12-18/h5-12,19H,4,13-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyAMKIRQDXVWIBBQ-WMZHIEFXSA-N
MW396.44 g/mol
LogP3.78
Rot. Bonds6

About [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 169212973) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
PubChem CID169212973
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC[C@]1(COC(=O)c2ccc(C)cc2)OC(=O)C[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24O6/c1-4-23(14-27-21(25)17-9-5-15(2)6-10-17)19(13-20(24)29-23)28-22(26)18-11-7-16(3)8-12-18/h5-12,19H,4,13-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyAMKIRQDXVWIBBQ-WMZHIEFXSA-N
XLogP3.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170168965
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate
CID 20648129
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate (CID 169212973) is [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate is CC[C@]1(COC(=O)c2ccc(C)cc2)OC(=O)C[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is AMKIRQDXVWIBBQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-23(14-27-21(25)17-9-5-15(2)6-10-17)19(13-20(24)29-23)28-22(26)18-11-7-16(3)8-12-18/h5-12,19H,4,13-14H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 396.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 169212973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).