[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate

C45H51N6O15P3 — CID 10441034

IUPAC[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
SMILESN#CCCOP(=O)(OCCC#N)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H51N6O15P3/c46-22-10-28-58-67(52,59-29-11-23-47)64-43-40(55-34-37-16-4-1-5-17-37)41(56-35-38-18-6-2-7-19-38)44(65-68(53,60-30-12-24-48)61-31-13-25-49)45(42(43)57-36-39-20-8-3-9-21-39)66-69(54,62-32-14-26-50)63-33-15-27-51/h1-9,16-21,40-45H,10-15,28-36H2/t40-,41-,42-,43+,44-,45-/m0/s1
InChIKeySEHISYHZVPFMMM-CPPKSIGKSA-N
MW1008.85 g/mol
LogP8.82
Rot. Bonds33

About [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate

[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate (PubChem CID 10441034) has the molecular formula C45H51N6O15P3 and a molecular weight of 1008.85 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
PubChem CID10441034
Molecular FormulaC45H51N6O15P3
Molecular Weight1008.85 g/mol
Exact Mass1008.26
IUPAC Name[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
SMILESN#CCCOP(=O)(OCCC#N)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H51N6O15P3/c46-22-10-28-58-67(52,59-29-11-23-47)64-43-40(55-34-37-16-4-1-5-17-37)41(56-35-38-18-6-2-7-19-38)44(65-68(53,60-30-12-24-48)61-31-13-25-49)45(42(43)57-36-39-20-8-3-9-21-39)66-69(54,62-32-14-26-50)63-33-15-27-51/h1-9,16-21,40-45H,10-15,28-36H2/t40-,41-,42-,43+,44-,45-/m0/s1
InChIKeySEHISYHZVPFMMM-CPPKSIGKSA-N
XLogP8.82
TPSA304.71 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate with MolForge

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Related Compounds

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
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
[(2S)-3-[[(2R,3R,5S,6R)-4-bis(phenylmethoxy)phosphoryloxy-3,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 10630365
[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
CID 59036335
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[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-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703
[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696
[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
CID 59949785
2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
CID 100963673
[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
CID 11422539

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate (CID 10441034) is [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate is N#CCCOP(=O)(OCCC#N)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate?
The InChIKey is SEHISYHZVPFMMM-CPPKSIGKSA-N. The full InChI is InChI=1S/C45H51N6O15P3/c46-22-10-28-58-67(52,59-29-11-23-47)64-43-40(55-34-37-16-4-1-5-17-37)41(56-35-38-18-6-2-7-19-38)44(65-68(53,60-30-12-24-48)61-31-13-25-49)45(42(43)57-36-39-20-8-3-9-21-39)66-69(54,62-32-14-26-50)63-33-15-27-51/h1-9,16-21,40-45H,10-15,28-36H2/t40-,41-,42-,43+,44-,45-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate?
[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate has a molecular weight of 1008.85 g/mol, XLogP of 8.82, 33 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 10441034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).