dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate

C43H47O9P — CID 170242078

IUPACdibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate
SMILESC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@@H]1[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C43H47O9P/c1-33-40(39(27-44)46-28-34-17-7-2-8-18-34)51-43(42(48-30-36-21-11-4-12-22-36)41(33)47-29-35-19-9-3-10-20-35)52-53(45,49-31-37-23-13-5-14-24-37)50-32-38-25-15-6-16-26-38/h2-26,33,39-44H,27-32H2,1H3/t33-,39-,40+,41+,42+,43-/m1/s1
InChIKeyPRUDRWWTDRUOKS-CHVNTDFHSA-N
MW738.81 g/mol
LogP8.65
Rot. Bonds19

About dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate

dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate (PubChem CID 170242078) has the molecular formula C43H47O9P and a molecular weight of 738.81 g/mol. Its IUPAC name is dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate
PubChem CID170242078
Molecular FormulaC43H47O9P
Molecular Weight738.81 g/mol
Exact Mass738.30
IUPAC Namedibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate
SMILESC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@@H]1[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C43H47O9P/c1-33-40(39(27-44)46-28-34-17-7-2-8-18-34)51-43(42(48-30-36-21-11-4-12-22-36)41(33)47-29-35-19-9-3-10-20-35)52-53(45,49-31-37-23-13-5-14-24-37)50-32-38-25-15-6-16-26-38/h2-26,33,39-44H,27-32H2,1H3/t33-,39-,40+,41+,42+,43-/m1/s1
InChIKeyPRUDRWWTDRUOKS-CHVNTDFHSA-N
XLogP8.65
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate
CID 170444296
(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
1-[5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 563648
(1R)-1-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 22215147
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate?
The IUPAC name of dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate (CID 170242078) is dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate?
The canonical SMILES for dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate is C[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@@H]1[C@@H](CO)OCc1ccccc1.
What is the InChIKey of dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate?
The InChIKey is PRUDRWWTDRUOKS-CHVNTDFHSA-N. The full InChI is InChI=1S/C43H47O9P/c1-33-40(39(27-44)46-28-34-17-7-2-8-18-34)51-43(42(48-30-36-21-11-4-12-22-36)41(33)47-29-35-19-9-3-10-20-35)52-53(45,49-31-37-23-13-5-14-24-37)50-32-38-25-15-6-16-26-38/h2-26,33,39-44H,27-32H2,1H3/t33-,39-,40+,41+,42+,43-/m1/s1.
What are the key properties of dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate?
dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate has a molecular weight of 738.81 g/mol, XLogP of 8.65, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate is sourced from PubChem (CID 170242078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).