[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid

C37H66O16P4 — CID 140510315

IUPAC[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid
SMILESCOC1CCC(C(C)(C)C2CCC(OC3CCC(C(=O)C4CCCC(C(=O)C5CCC(C)C(P(=O)(O)O)C5)C4)CC3P(=O)(O)O)C(P(=O)(O)O)C2)CC1P(=O)(O)O
InChIInChI=1S/C37H66O16P4/c1-21-8-9-24(17-31(21)54(40,41)42)35(38)22-6-5-7-23(16-22)36(39)25-10-13-29(32(18-25)55(43,44)45)53-30-15-12-27(20-34(30)57(49,50)51)37(2,3)26-11-14-28(52-4)33(19-26)56(46,47)48/h21-34H,5-20H2,1-4H3,(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)
InChIKeyBNODNDKNPABLFJ-UHFFFAOYSA-N
MW890.81 g/mol
LogP5.75
Rot. Bonds13

About [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid

[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid (PubChem CID 140510315) has the molecular formula C37H66O16P4 and a molecular weight of 890.81 g/mol. Its IUPAC name is [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid
PubChem CID140510315
Molecular FormulaC37H66O16P4
Molecular Weight890.81 g/mol
Exact Mass890.33
IUPAC Name[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid
SMILESCOC1CCC(C(C)(C)C2CCC(OC3CCC(C(=O)C4CCCC(C(=O)C5CCC(C)C(P(=O)(O)O)C5)C4)CC3P(=O)(O)O)C(P(=O)(O)O)C2)CC1P(=O)(O)O
InChIInChI=1S/C37H66O16P4/c1-21-8-9-24(17-31(21)54(40,41)42)35(38)22-6-5-7-23(16-22)36(39)25-10-13-29(32(18-25)55(43,44)45)53-30-15-12-27(20-34(30)57(49,50)51)37(2,3)26-11-14-28(52-4)33(19-26)56(46,47)48/h21-34H,5-20H2,1-4H3,(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)
InChIKeyBNODNDKNPABLFJ-UHFFFAOYSA-N
XLogP5.75
TPSA282.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.81
LogP ≤ 55.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
[5-[2-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-2-methylcyclohexyl]methanol
CID 153437712
1-methoxy-4-[2-(4-methoxy-3-nitrosocyclohexyl)propan-2-yl]-2-nitrosocyclohexane
CID 54378134
[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 3-[2-[4-[4-[2-[3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycarbonylcyclohexyl]propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 140514735
cyclohexyl-[4-[4-[1-(4-methoxycyclohexyl)-1-[4-[4-(4-methylcyclohexanecarbonyl)cyclohexyl]oxycyclohexyl]ethyl]cyclohexyl]oxycyclohexyl]methanone
CID 140510311
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
(3-ethylcyclohexyl)-(3-ethylcyclopentyl)methanone
CID 65406793
(1S,2S,3S)-1-methoxy-2,3-dimethylcyclopentane
CID 166889412
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
2-[4-[2-[4-(2-hydroxyethoxy)-3-methylcyclohexyl]propan-2-yl]-2-methylcyclohexyl]oxyethanol
CID 164590091

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid?
The IUPAC name of [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid (CID 140510315) is [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid.
What is the SMILES notation for [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid?
The canonical SMILES for [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid is COC1CCC(C(C)(C)C2CCC(OC3CCC(C(=O)C4CCCC(C(=O)C5CCC(C)C(P(=O)(O)O)C5)C4)CC3P(=O)(O)O)C(P(=O)(O)O)C2)CC1P(=O)(O)O.
What is the InChIKey of [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid?
The InChIKey is BNODNDKNPABLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O16P4/c1-21-8-9-24(17-31(21)54(40,41)42)35(38)22-6-5-7-23(16-22)36(39)25-10-13-29(32(18-25)55(43,44)45)53-30-15-12-27(20-34(30)57(49,50)51)37(2,3)26-11-14-28(52-4)33(19-26)56(46,47)48/h21-34H,5-20H2,1-4H3,(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51).
What are the key properties of [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid?
[2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid has a molecular weight of 890.81 g/mol, XLogP of 5.75, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-[4-[4-[3-(4-methyl-3-phosphonocyclohexanecarbonyl)cyclohexanecarbonyl]-2-phosphonocyclohexyl]oxy-3-phosphonocyclohexyl]propan-2-yl]cyclohexyl]phosphonic acid is sourced from PubChem (CID 140510315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).