methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate

C14H30O19P6-4 — CID 59780395

IUPACmethyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate
SMILESCOP(C)(=O)OC1C(OP(C)(=O)[O-])C(OP(C)(=O)OC)C(OP(=O)([O-])[O-])C(OP(C)(=O)OC)C1OP(C)(=O)[O-]
InChIInChI=1S/C14H34O19P6/c1-25-36(6,19)30-11-9(28-34(4,15)16)12(31-37(7,20)26-2)14(33-39(22,23)24)13(32-38(8,21)27-3)10(11)29-35(5,17)18/h9-14H,1-8H3,(H,15,16)(H,17,18)(H2,22,23,24)/p-4
InChIKeyXSJYTGWDMZWNRG-UHFFFAOYSA-J
MW688.22 g/mol
LogP-0.09
Rot. Bonds15

About methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate

methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate (PubChem CID 59780395) has the molecular formula C14H30O19P6-4 and a molecular weight of 688.22 g/mol. Its IUPAC name is methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate.

Molecular Properties

Compound Namemethyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate
PubChem CID59780395
Molecular FormulaC14H30O19P6-4
Molecular Weight688.22 g/mol
Exact Mass687.98
IUPAC Namemethyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate
SMILESCOP(C)(=O)OC1C(OP(C)(=O)[O-])C(OP(C)(=O)OC)C(OP(=O)([O-])[O-])C(OP(C)(=O)OC)C1OP(C)(=O)[O-]
InChIInChI=1S/C14H34O19P6/c1-25-36(6,19)30-11-9(28-34(4,15)16)12(31-37(7,20)26-2)14(33-39(22,23)24)13(32-38(8,21)27-3)10(11)29-35(5,17)18/h9-14H,1-8H3,(H,15,16)(H,17,18)(H2,22,23,24)/p-4
InChIKeyXSJYTGWDMZWNRG-UHFFFAOYSA-J
XLogP-0.09
TPSA277.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
CID 126963567
CID 126963567
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
CID 23249298
dimethylphosphinate;methoxy(methyl)phosphinate
CID 161267325
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 173169701

Frequently Asked Questions

What is the IUPAC name of methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate?
The IUPAC name of methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate (CID 59780395) is methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate.
What is the SMILES notation for methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate?
The canonical SMILES for methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate is COP(C)(=O)OC1C(OP(C)(=O)[O-])C(OP(C)(=O)OC)C(OP(=O)([O-])[O-])C(OP(C)(=O)OC)C1OP(C)(=O)[O-].
What is the InChIKey of methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate?
The InChIKey is XSJYTGWDMZWNRG-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H34O19P6/c1-25-36(6,19)30-11-9(28-34(4,15)16)12(31-37(7,20)26-2)14(33-39(22,23)24)13(32-38(8,21)27-3)10(11)29-35(5,17)18/h9-14H,1-8H3,(H,15,16)(H,17,18)(H2,22,23,24)/p-4.
What are the key properties of methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate?
methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate has a molecular weight of 688.22 g/mol, XLogP of -0.09, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2,4,6-tris[[methoxy(methyl)phosphoryl]oxy]-3-[methyl(oxido)phosphoryl]oxy-5-phosphonatooxycyclohexyl]oxyphosphinate is sourced from PubChem (CID 59780395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).