[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate

C72H99O13P — CID 101231278

IUPAC[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)OC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C72H99O13P/c1-4-7-10-11-12-13-14-15-16-17-18-19-37-50-66(75)84-71-69(79-53-60-42-31-22-32-43-60)67(77-51-58-38-27-20-28-39-58)68(78-52-59-40-29-21-30-41-59)70(80-54-61-44-33-23-34-45-61)72(71)85-86(81-55-62-46-35-24-36-47-62)82-57-63(83-65(74)49-26-9-6-3)56-76-64(73)48-25-8-5-2/h20-24,27-36,38-47,63,67-72H,4-19,25-26,37,48-57H2,1-3H3/t63-,67+,68+,69-,70-,71-,72+,86?/m1/s1
InChIKeyYAMAZMNLHOADLJ-BLTDXYQHSA-N
MW1203.54 g/mol
LogP17.20
Rot. Bonds46

About [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate

[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate (PubChem CID 101231278) has the molecular formula C72H99O13P and a molecular weight of 1203.54 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate
PubChem CID101231278
Molecular FormulaC72H99O13P
Molecular Weight1203.54 g/mol
Exact Mass1202.68
IUPAC Name[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)OC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C72H99O13P/c1-4-7-10-11-12-13-14-15-16-17-18-19-37-50-66(75)84-71-69(79-53-60-42-31-22-32-43-60)67(77-51-58-38-27-20-28-39-58)68(78-52-59-40-29-21-30-41-59)70(80-54-61-44-33-23-34-45-61)72(71)85-86(81-55-62-46-35-24-36-47-62)82-57-63(83-65(74)49-26-9-6-3)56-76-64(73)48-25-8-5-2/h20-24,27-36,38-47,63,67-72H,4-19,25-26,37,48-57H2,1-3H3/t63-,67+,68+,69-,70-,71-,72+,86?/m1/s1
InChIKeyYAMAZMNLHOADLJ-BLTDXYQHSA-N
XLogP17.20
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.54
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate
CID 10558486
[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate
CID 101231275
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
[2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate
CID 23265721
[(2S,3S,4S,5R)-6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 87522204
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate?
The IUPAC name of [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate (CID 101231278) is [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)OC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate?
The InChIKey is YAMAZMNLHOADLJ-BLTDXYQHSA-N. The full InChI is InChI=1S/C72H99O13P/c1-4-7-10-11-12-13-14-15-16-17-18-19-37-50-66(75)84-71-69(79-53-60-42-31-22-32-43-60)67(77-51-58-38-27-20-28-39-58)68(78-52-59-40-29-21-30-41-59)70(80-54-61-44-33-23-34-45-61)72(71)85-86(81-55-62-46-35-24-36-47-62)82-57-63(83-65(74)49-26-9-6-3)56-76-64(73)48-25-8-5-2/h20-24,27-36,38-47,63,67-72H,4-19,25-26,37,48-57H2,1-3H3/t63-,67+,68+,69-,70-,71-,72+,86?/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate?
[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate has a molecular weight of 1203.54 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate is sourced from PubChem (CID 101231278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).