dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate

C56H57O10P — CID 11216804

IUPACdibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
SMILESCOc1ccc(COC2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C56H57O10P/c1-58-50-34-32-49(33-35-50)40-61-53-51(59-36-43-20-8-2-9-21-43)52(60-37-44-22-10-3-11-23-44)54(62-38-45-24-12-4-13-25-45)56(55(53)63-39-46-26-14-5-15-27-46)66-67(57,64-41-47-28-16-6-17-29-47)65-42-48-30-18-7-19-31-48/h2-35,51-56H,36-42H2,1H3/t51-,52+,53?,54-,55+,56+/m1/s1
InChIKeyCTKXRSJEUBKSNA-IJJFXPRDSA-N
MW921.04 g/mol
LogP11.86
Rot. Bonds24

About dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate

dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate (PubChem CID 11216804) has the molecular formula C56H57O10P and a molecular weight of 921.04 g/mol. Its IUPAC name is dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
PubChem CID11216804
Molecular FormulaC56H57O10P
Molecular Weight921.04 g/mol
Exact Mass920.37
IUPAC Namedibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
SMILESCOc1ccc(COC2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C56H57O10P/c1-58-50-34-32-49(33-35-50)40-61-53-51(59-36-43-20-8-2-9-21-43)52(60-37-44-22-10-3-11-23-44)54(62-38-45-24-12-4-13-25-45)56(55(53)63-39-46-26-14-5-15-27-46)66-67(57,64-41-47-28-16-6-17-29-47)65-42-48-30-18-7-19-31-48/h2-35,51-56H,36-42H2,1H3/t51-,52+,53?,54-,55+,56+/m1/s1
InChIKeyCTKXRSJEUBKSNA-IJJFXPRDSA-N
XLogP11.86
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.04
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate with MolForge

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Related Compounds

[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730689
[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696
[4-[[(4-acetyloxyphenyl)methoxy-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
CID 10329091
dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
benzyl [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl [(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10557937
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate?
The IUPAC name of dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate (CID 11216804) is dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate?
The canonical SMILES for dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate is COc1ccc(COC2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate?
The InChIKey is CTKXRSJEUBKSNA-IJJFXPRDSA-N. The full InChI is InChI=1S/C56H57O10P/c1-58-50-34-32-49(33-35-50)40-61-53-51(59-36-43-20-8-2-9-21-43)52(60-37-44-22-10-3-11-23-44)54(62-38-45-24-12-4-13-25-45)56(55(53)63-39-46-26-14-5-15-27-46)66-67(57,64-41-47-28-16-6-17-29-47)65-42-48-30-18-7-19-31-48/h2-35,51-56H,36-42H2,1H3/t51-,52+,53?,54-,55+,56+/m1/s1.
What are the key properties of dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate?
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate has a molecular weight of 921.04 g/mol, XLogP of 11.86, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate is sourced from PubChem (CID 11216804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).