[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C60H97O11P — CID 90847560

IUPAC[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESC=CC1C(C=C)C(OCc2ccccc2)C(C)(O)C(OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C1OCc1ccccc1
InChIInChI=1S/C60H97O11P/c1-6-10-12-14-16-18-20-22-24-26-28-30-38-44-55(61)66-48-52(70-56(62)45-39-31-29-27-25-23-21-19-17-15-13-11-7-2)49-69-72(64,65)71-59-57(67-46-50-40-34-32-35-41-50)53(8-3)54(9-4)58(60(59,5)63)68-47-51-42-36-33-37-43-51/h8-9,32-37,40-43,52-54,57-59,63H,3-4,6-7,10-31,38-39,44-49H2,1-2,5H3,(H,64,65)/t52-,53?,54?,57?,58?,59?,60?/m1/s1
InChIKeyWXLMADNCRIVDQD-PJBQIULKSA-N
MW1025.40 g/mol
LogP15.45
Rot. Bonds44

About [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 90847560) has the molecular formula C60H97O11P and a molecular weight of 1025.40 g/mol. Its IUPAC name is [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID90847560
Molecular FormulaC60H97O11P
Molecular Weight1025.40 g/mol
Exact Mass1024.68
IUPAC Name[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESC=CC1C(C=C)C(OCc2ccccc2)C(C)(O)C(OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C1OCc1ccccc1
InChIInChI=1S/C60H97O11P/c1-6-10-12-14-16-18-20-22-24-26-28-30-38-44-55(61)66-48-52(70-56(62)45-39-31-29-27-25-23-21-19-17-15-13-11-7-2)49-69-72(64,65)71-59-57(67-46-50-40-34-32-35-41-50)53(8-3)54(9-4)58(60(59,5)63)68-47-51-42-36-33-37-43-51/h8-9,32-37,40-43,52-54,57-59,63H,3-4,6-7,10-31,38-39,44-49H2,1-2,5H3,(H,64,65)/t52-,53?,54?,57?,58?,59?,60?/m1/s1
InChIKeyWXLMADNCRIVDQD-PJBQIULKSA-N
XLogP15.45
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.40
LogP ≤ 515.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91267695
[(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
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 23419810
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate
CID 86580074
[3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
CID 10123033
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate
CID 138209953
[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
CID 134778969
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate
CID 138149793

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 90847560) is [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is C=CC1C(C=C)C(OCc2ccccc2)C(C)(O)C(OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C1OCc1ccccc1.
What is the InChIKey of [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is WXLMADNCRIVDQD-PJBQIULKSA-N. The full InChI is InChI=1S/C60H97O11P/c1-6-10-12-14-16-18-20-22-24-26-28-30-38-44-55(61)66-48-52(70-56(62)45-39-31-29-27-25-23-21-19-17-15-13-11-7-2)49-69-72(64,65)71-59-57(67-46-50-40-34-32-35-41-50)53(8-3)54(9-4)58(60(59,5)63)68-47-51-42-36-33-37-43-51/h8-9,32-37,40-43,52-54,57-59,63H,3-4,6-7,10-31,38-39,44-49H2,1-2,5H3,(H,64,65)/t52-,53?,54?,57?,58?,59?,60?/m1/s1.
What are the key properties of [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1025.40 g/mol, XLogP of 15.45, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 90847560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).