dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate

C33H34F3O8P — CID 102151601

IUPACdibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(O)C(F)(F)F
InChIInChI=1S/C33H34F3O8P/c34-33(35,36)32(37,38)31(41-22-27-15-7-2-8-16-27)30(40-21-26-13-5-1-6-14-26)25-44-45(39,42-23-28-17-9-3-10-18-28)43-24-29-19-11-4-12-20-29/h1-20,30-31,37-38H,21-25H2/t30-,31+/m1/s1
InChIKeyGBDFCATZYUTYRH-JSOSNVBQSA-N
MW646.60 g/mol
LogP6.96
Rot. Bonds17

About dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate

dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate (PubChem CID 102151601) has the molecular formula C33H34F3O8P and a molecular weight of 646.60 g/mol. Its IUPAC name is dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate
PubChem CID102151601
Molecular FormulaC33H34F3O8P
Molecular Weight646.60 g/mol
Exact Mass646.19
IUPAC Namedibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(O)C(F)(F)F
InChIInChI=1S/C33H34F3O8P/c34-33(35,36)32(37,38)31(41-22-27-15-7-2-8-16-27)30(40-21-26-13-5-1-6-14-26)25-44-45(39,42-23-28-17-9-3-10-18-28)43-24-29-19-11-4-12-20-29/h1-20,30-31,37-38H,21-25H2/t30-,31+/m1/s1
InChIKeyGBDFCATZYUTYRH-JSOSNVBQSA-N
XLogP6.96
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate 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

dibenzyl [(2R,3S)-4-oxo-2,3-bis(phenylmethoxy)butyl] phosphate
CID 10792974
benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
dibenzyl (2-hydroxy-3-phenylmethoxypropyl) phosphate
CID 11487549
dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
CID 167070961
[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 19751870
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-2-(2-methoxyethoxy)propyl] phosphate
CID 88543969
dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
CID 147027124
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
dibenzyl benzylperoxymethyl phosphate
CID 138564478
dibenzyl chloromethyl phosphate;ethane
CID 144742868

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate?
The IUPAC name of dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate (CID 102151601) is dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate.
What is the SMILES notation for dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate?
The canonical SMILES for dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(O)C(F)(F)F.
What is the InChIKey of dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate?
The InChIKey is GBDFCATZYUTYRH-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H34F3O8P/c34-33(35,36)32(37,38)31(41-22-27-15-7-2-8-16-27)30(40-21-26-13-5-1-6-14-26)25-44-45(39,42-23-28-17-9-3-10-18-28)43-24-29-19-11-4-12-20-29/h1-20,30-31,37-38H,21-25H2/t30-,31+/m1/s1.
What are the key properties of dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate?
dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate has a molecular weight of 646.60 g/mol, XLogP of 6.96, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(2R,3S)-5,5,5-trifluoro-4,4-dihydroxy-2,3-bis(phenylmethoxy)pentyl] phosphate is sourced from PubChem (CID 102151601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).