dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate

C57H51ClF4NO10P — CID 90915553

IUPACdibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C57H51ClF4NO10P/c1-66-49-30-28-45(58)32-47(49)56(59)46-29-27-44(57(60,61)62)31-48(46)63(55(56)64)54-53(73-74(65,70-36-42-23-13-5-14-24-42)71-37-43-25-15-6-16-26-43)52(69-35-41-21-11-4-12-22-41)51(68-34-40-19-9-3-10-20-40)50(72-54)38-67-33-39-17-7-2-8-18-39/h2-32,50-54H,33-38H2,1H3/t50-,51-,52+,53-,54-,56?/m1/s1
InChIKeyUFTAFDXBCNTGHU-OIYYQCSBSA-N
MW1052.45 g/mol
LogP12.97
Rot. Bonds21

About dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate

dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate (PubChem CID 90915553) has the molecular formula C57H51ClF4NO10P and a molecular weight of 1052.45 g/mol. Its IUPAC name is dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
PubChem CID90915553
Molecular FormulaC57H51ClF4NO10P
Molecular Weight1052.45 g/mol
Exact Mass1051.29
IUPAC Namedibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C57H51ClF4NO10P/c1-66-49-30-28-45(58)32-47(49)56(59)46-29-27-44(57(60,61)62)31-48(46)63(55(56)64)54-53(73-74(65,70-36-42-23-13-5-14-24-42)71-37-43-25-15-6-16-26-43)52(69-35-41-21-11-4-12-22-41)51(68-34-40-19-9-3-10-20-40)50(72-54)38-67-33-39-17-7-2-8-18-39/h2-32,50-54H,33-38H2,1H3/t50-,51-,52+,53-,54-,56?/m1/s1
InChIKeyUFTAFDXBCNTGHU-OIYYQCSBSA-N
XLogP12.97
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.45
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate with MolForge

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Related Compounds

[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate
CID 58787653
2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid
CID 69428171
1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoroindole-2,3-dione
CID 501367
(5S)-5-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,3-oxazolidine-2,4-dione
CID 11802551
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 91575813
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The IUPAC name of dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate (CID 90915553) is dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate.
What is the SMILES notation for dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The canonical SMILES for dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate is COc1ccc(Cl)cc1C1(F)C(=O)N([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The InChIKey is UFTAFDXBCNTGHU-OIYYQCSBSA-N. The full InChI is InChI=1S/C57H51ClF4NO10P/c1-66-49-30-28-45(58)32-47(49)56(59)46-29-27-44(57(60,61)62)31-48(46)63(55(56)64)54-53(73-74(65,70-36-42-23-13-5-14-24-42)71-37-43-25-15-6-16-26-43)52(69-35-41-21-11-4-12-22-41)51(68-34-40-19-9-3-10-20-40)50(72-54)38-67-33-39-17-7-2-8-18-39/h2-32,50-54H,33-38H2,1H3/t50-,51-,52+,53-,54-,56?/m1/s1.
What are the key properties of dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate has a molecular weight of 1052.45 g/mol, XLogP of 12.97, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate is sourced from PubChem (CID 90915553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).