[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate

C25H45O28P4-9 — CID 140650798

IUPAC[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]
InChIInChI=1S/C25H54O28P4/c1-39-2-3-40-4-5-41-6-7-42-8-9-43-10-11-44-12-13-45-14-15-46-16-17-47-18-19-48-20-21(49-26)23(51-55(30,31)32)25(53-57(36,37)38)24(52-56(33,34)35)22(20)50-54(27,28)29/h20-26H,2-19H2,1H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-9
InChIKeyRZLNXJOQOXXUAF-UHFFFAOYSA-E
MW917.50 g/mol
LogP-8.32
Rot. Bonds37

About [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate

[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate (PubChem CID 140650798) has the molecular formula C25H45O28P4-9 and a molecular weight of 917.50 g/mol. Its IUPAC name is [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
PubChem CID140650798
Molecular FormulaC25H45O28P4-9
Molecular Weight917.50 g/mol
Exact Mass917.11
IUPAC Name[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]
InChIInChI=1S/C25H54O28P4/c1-39-2-3-40-4-5-41-6-7-42-8-9-43-10-11-44-12-13-45-14-15-46-16-17-47-18-19-48-20-21(49-26)23(51-55(30,31)32)25(53-57(36,37)38)24(52-56(33,34)35)22(20)50-54(27,28)29/h20-26H,2-19H2,1H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-9
InChIKeyRZLNXJOQOXXUAF-UHFFFAOYSA-E
XLogP-8.32
TPSA414.27 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.50
LogP ≤ 5-8.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 162124337
CID 162124337
[(1R,2S,3S,4S,5S,6S)-2,5-dimethyl-3-[2-[2-[(1S,2S,3R,4R,5S,6R)-2-methyl-3,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,6-diphosphonatooxycyclohexyl] phosphate;[(1S,2R,3S,4S,5R,6R)-2-methyl-3-[2-[2-[(1R,2R,3R,4S,5R,6R)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163475202
ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163709944
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
CID 126963567
CID 126963567
(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 168771003
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane carbonate
CID 23366578
benzene;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 19879698

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The IUPAC name of [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate (CID 140650798) is [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].
What is the InChIKey of [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The InChIKey is RZLNXJOQOXXUAF-UHFFFAOYSA-E. The full InChI is InChI=1S/C25H54O28P4/c1-39-2-3-40-4-5-41-6-7-42-8-9-43-10-11-44-12-13-45-14-15-46-16-17-47-18-19-48-20-21(49-26)23(51-55(30,31)32)25(53-57(36,37)38)24(52-56(33,34)35)22(20)50-54(27,28)29/h20-26H,2-19H2,1H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-9.
What are the key properties of [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate has a molecular weight of 917.50 g/mol, XLogP of -8.32, 37 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 140650798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).