hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid

C27H57O15P3 — CID 87476517

IUPAChydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
SMILESCCCCCCOC1C(OCCCCCC)[C@@H](OCCCCCC)[C@H](OP(=O)(O)CO)C(OP(=O)(O)CO)[C@@H]1OP(=O)(O)CO
InChIInChI=1S/C27H57O15P3/c1-4-7-10-13-16-37-22-23(38-17-14-11-8-5-2)25(40-43(31,32)19-28)27(42-45(35,36)21-30)26(41-44(33,34)20-29)24(22)39-18-15-12-9-6-3/h22-30H,4-21H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t22?,23-,24?,25+,26-,27?/m1/s1
InChIKeyGFYWTHUTDLYXPU-CYSSYTLGSA-N
MW714.66 g/mol
LogP4.46
Rot. Bonds27

About hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid

hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid (PubChem CID 87476517) has the molecular formula C27H57O15P3 and a molecular weight of 714.66 g/mol. Its IUPAC name is hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid.

Molecular Properties

Compound Namehydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
PubChem CID87476517
Molecular FormulaC27H57O15P3
Molecular Weight714.66 g/mol
Exact Mass714.29
IUPAC Namehydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
SMILESCCCCCCOC1C(OCCCCCC)[C@@H](OCCCCCC)[C@H](OP(=O)(O)CO)C(OP(=O)(O)CO)[C@@H]1OP(=O)(O)CO
InChIInChI=1S/C27H57O15P3/c1-4-7-10-13-16-37-22-23(38-17-14-11-8-5-2)25(40-43(31,32)19-28)27(42-45(35,36)21-30)26(41-44(33,34)20-29)24(22)39-18-15-12-9-6-3/h22-30H,4-21H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t22?,23-,24?,25+,26-,27?/m1/s1
InChIKeyGFYWTHUTDLYXPU-CYSSYTLGSA-N
XLogP4.46
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid with MolForge

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Related Compounds

[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
CID 87475014
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
azane;1-decoxydecane;ethanol;phosphoric acid
CID 174485868
[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CID 87477569
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
CID 10148804
decyl dodecyl hydrogen phosphate
CID 20810618
octatriacontyl dihydrogen phosphate
CID 140979287
hexyl nonyl hydrogen phosphate
CID 23169649
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid?
The IUPAC name of hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid (CID 87476517) is hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid.
What is the SMILES notation for hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid?
The canonical SMILES for hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid is CCCCCCOC1C(OCCCCCC)[C@@H](OCCCCCC)[C@H](OP(=O)(O)CO)C(OP(=O)(O)CO)[C@@H]1OP(=O)(O)CO.
What is the InChIKey of hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid?
The InChIKey is GFYWTHUTDLYXPU-CYSSYTLGSA-N. The full InChI is InChI=1S/C27H57O15P3/c1-4-7-10-13-16-37-22-23(38-17-14-11-8-5-2)25(40-43(31,32)19-28)27(42-45(35,36)21-30)26(41-44(33,34)20-29)24(22)39-18-15-12-9-6-3/h22-30H,4-21H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t22?,23-,24?,25+,26-,27?/m1/s1.
What are the key properties of hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid?
hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid has a molecular weight of 714.66 g/mol, XLogP of 4.46, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid is sourced from PubChem (CID 87476517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).