[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate

C27H22O8 — CID 14727490

IUPAC[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H22O8/c1-27(35-25(30)20-15-9-4-10-16-20)22(34-24(29)19-13-7-3-8-14-19)21(33-26(27)31)17-32-23(28)18-11-5-2-6-12-18/h2-16,21-22H,17H2,1H3/t21-,22-,27-/m1/s1
InChIKeyKOELERLPRQKGLG-VHFRWLAGSA-N
MW474.47 g/mol
LogP3.61
Rot. Bonds7

About [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 14727490) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
PubChem CID14727490
Molecular FormulaC27H22O8
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H22O8/c1-27(35-25(30)20-15-9-4-10-16-20)22(34-24(29)19-13-7-3-8-14-19)21(33-26(27)31)17-32-23(28)18-11-5-2-6-12-18/h2-16,21-22H,17H2,1H3/t21-,22-,27-/m1/s1
InChIKeyKOELERLPRQKGLG-VHFRWLAGSA-N
XLogP3.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
CID 89096982
CID 89096982
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
CID 162141889
CID 162141889
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate (CID 14727490) is [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate is C[C@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is KOELERLPRQKGLG-VHFRWLAGSA-N. The full InChI is InChI=1S/C27H22O8/c1-27(35-25(30)20-15-9-4-10-16-20)22(34-24(29)19-13-7-3-8-14-19)21(33-26(27)31)17-32-23(28)18-11-5-2-6-12-18/h2-16,21-22H,17H2,1H3/t21-,22-,27-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 474.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14727490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).