3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid

C22H33NO8 — CID 139597332

IUPAC3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid
SMILESCOc1ccc(C(CN(C)C2OC(C(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1
InChIInChI=1S/C22H33NO8/c1-23(20-18(26)16(24)17(25)19(31-20)21(27)28)12-15(22(29)10-4-3-5-11-22)13-6-8-14(30-2)9-7-13/h6-9,15-20,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)
InChIKeyWJSKBOLCYJCWFU-UHFFFAOYSA-N
MW439.51 g/mol
LogP0.30
Rot. Bonds7

About 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid (PubChem CID 139597332) has the molecular formula C22H33NO8 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid
PubChem CID139597332
Molecular FormulaC22H33NO8
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid
SMILESCOc1ccc(C(CN(C)C2OC(C(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1
InChIInChI=1S/C22H33NO8/c1-23(20-18(26)16(24)17(25)19(31-20)21(27)28)12-15(22(29)10-4-3-5-11-22)13-6-8-14(30-2)9-7-13/h6-9,15-20,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)
InChIKeyWJSKBOLCYJCWFU-UHFFFAOYSA-N
XLogP0.30
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid with MolForge

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Related Compounds

bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
CID 169438296
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 139597447
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11202205
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid
CID 159662085
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[1-(1-hydroxycyclohexyl)butyl]phenol;1-[1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
CID 159437674
N-hydroxy-4-[[[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzamide
CID 172820270
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid (CID 139597332) is 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid is COc1ccc(C(CN(C)C2OC(C(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid?
The InChIKey is WJSKBOLCYJCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO8/c1-23(20-18(26)16(24)17(25)19(31-20)21(27)28)12-15(22(29)10-4-3-5-11-22)13-6-8-14(30-2)9-7-13/h6-9,15-20,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28).
What are the key properties of 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 0.30, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid is sourced from PubChem (CID 139597332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).