[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate

C27H23FO7 — CID 101019750

IUPAC[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccccc3)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23FO7/c1-17-12-14-20(15-13-17)24(29)32-16-21-23(34-25(30)18-8-4-2-5-9-18)22(28)27(33-21)35-26(31)19-10-6-3-7-11-19/h2-15,21-23,27H,16H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeyUDZPUQOFJCKPJG-QSGNWFJVSA-N
MW478.47 g/mol
LogP4.30
Rot. Bonds7

About [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 101019750) has the molecular formula C27H23FO7 and a molecular weight of 478.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
PubChem CID101019750
Molecular FormulaC27H23FO7
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Name[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccccc3)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23FO7/c1-17-12-14-20(15-13-17)24(29)32-16-21-23(34-25(30)18-8-4-2-5-9-18)22(28)27(33-21)35-26(31)19-10-6-3-7-11-19/h2-15,21-23,27H,16H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeyUDZPUQOFJCKPJG-QSGNWFJVSA-N
XLogP4.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate (CID 101019750) is [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccccc3)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is UDZPUQOFJCKPJG-QSGNWFJVSA-N. The full InChI is InChI=1S/C27H23FO7/c1-17-12-14-20(15-13-17)24(29)32-16-21-23(34-25(30)18-8-4-2-5-9-18)22(28)27(33-21)35-26(31)19-10-6-3-7-11-19/h2-15,21-23,27H,16H2,1H3/t21-,22+,23-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 478.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 101019750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).