[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate

C37H29F2O9P — CID 46873683

IUPAC[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C37H29F2O9P/c38-37(39)33(45-35(41)29-23-21-27(22-24-29)26-13-5-1-6-14-26)32(25-43-34(40)28-15-7-2-8-16-28)44-36(37)48-49(42,46-30-17-9-3-10-18-30)47-31-19-11-4-12-20-31/h1-24,32-33,36H,25H2/t32-,33-,36+/m1/s1
InChIKeyQFCMOCABDBLBFQ-CQXVEOKZSA-N
MW686.60 g/mol
LogP8.38
Rot. Bonds12

About [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate

[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate (PubChem CID 46873683) has the molecular formula C37H29F2O9P and a molecular weight of 686.60 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
PubChem CID46873683
Molecular FormulaC37H29F2O9P
Molecular Weight686.60 g/mol
Exact Mass686.15
IUPAC Name[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C37H29F2O9P/c38-37(39)33(45-35(41)29-23-21-27(22-24-29)26-13-5-1-6-14-26)32(25-43-34(40)28-15-7-2-8-16-28)44-36(37)48-49(42,46-30-17-9-3-10-18-30)47-31-19-11-4-12-20-31/h1-24,32-33,36H,25H2/t32-,33-,36+/m1/s1
InChIKeyQFCMOCABDBLBFQ-CQXVEOKZSA-N
XLogP8.38
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.60
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(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
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 59227149
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
CID 10897557
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate?
The IUPAC name of [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate (CID 46873683) is [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate is O=C(OC[C@H]1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate?
The InChIKey is QFCMOCABDBLBFQ-CQXVEOKZSA-N. The full InChI is InChI=1S/C37H29F2O9P/c38-37(39)33(45-35(41)29-23-21-27(22-24-29)26-13-5-1-6-14-26)32(25-43-34(40)28-15-7-2-8-16-28)44-36(37)48-49(42,46-30-17-9-3-10-18-30)47-31-19-11-4-12-20-31/h1-24,32-33,36H,25H2/t32-,33-,36+/m1/s1.
What are the key properties of [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate?
[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate has a molecular weight of 686.60 g/mol, XLogP of 8.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 46873683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).