[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate

C55H70NO8P — CID 101231275

IUPAC[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C55H70NO8P/c1-6-7-8-9-25-36-49(57)63-54-52(60-39-46-30-19-12-20-31-46)50(58-37-44-26-15-10-16-27-44)51(59-38-45-28-17-11-18-29-45)53(61-40-47-32-21-13-22-33-47)55(54)64-65(56(42(2)3)43(4)5)62-41-48-34-23-14-24-35-48/h10-24,26-35,42-43,50-55H,6-9,25,36-41H2,1-5H3/t50-,51-,52+,53+,54+,55-,65?/m0/s1
InChIKeyJNBRBHWRRCDRGV-HLCABTLSSA-N
MW904.14 g/mol
LogP12.56
Rot. Bonds27

About [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate

[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate (PubChem CID 101231275) has the molecular formula C55H70NO8P and a molecular weight of 904.14 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate
PubChem CID101231275
Molecular FormulaC55H70NO8P
Molecular Weight904.14 g/mol
Exact Mass903.48
IUPAC Name[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C55H70NO8P/c1-6-7-8-9-25-36-49(57)63-54-52(60-39-46-30-19-12-20-31-46)50(58-37-44-26-15-10-16-27-44)51(59-38-45-28-17-11-18-29-45)53(61-40-47-32-21-13-22-33-47)55(54)64-65(56(42(2)3)43(4)5)62-41-48-34-23-14-24-35-48/h10-24,26-35,42-43,50-55H,6-9,25,36-41H2,1-5H3/t50-,51-,52+,53+,54+,55-,65?/m0/s1
InChIKeyJNBRBHWRRCDRGV-HLCABTLSSA-N
XLogP12.56
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.14
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate with MolForge

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Related Compounds

[(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
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate
CID 24786771
benzyl heptadecanoate
CID 522569
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[(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
1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
CID 132937995
[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)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate?
The IUPAC name of [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate (CID 101231275) is [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OP(OCc1ccccc1)N(C(C)C)C(C)C.
What is the InChIKey of [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate?
The InChIKey is JNBRBHWRRCDRGV-HLCABTLSSA-N. The full InChI is InChI=1S/C55H70NO8P/c1-6-7-8-9-25-36-49(57)63-54-52(60-39-46-30-19-12-20-31-46)50(58-37-44-26-15-10-16-27-44)51(59-38-45-28-17-11-18-29-45)53(61-40-47-32-21-13-22-33-47)55(54)64-65(56(42(2)3)43(4)5)62-41-48-34-23-14-24-35-48/h10-24,26-35,42-43,50-55H,6-9,25,36-41H2,1-5H3/t50-,51-,52+,53+,54+,55-,65?/m0/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate?
[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate has a molecular weight of 904.14 g/mol, XLogP of 12.56, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate is sourced from PubChem (CID 101231275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).