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

C21H31NO8 — CID 169438296

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
SMILESCNCC(c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20?/m0/s1
InChIKeyUDNAJOOLWIWCAW-UDDOEOBRSA-N
MW425.48 g/mol
LogP-0.04
Rot. Bonds7

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 169438296) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
PubChem CID169438296
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
SMILESCNCC(c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20?/m0/s1
InChIKeyUDNAJOOLWIWCAW-UDDOEOBRSA-N
XLogP-0.04
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid
CID 139597332
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 121405401
[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 139597447
3,4,5-trihydroxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxane-2-carboxylic acid
CID 163153902
6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78411292
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
CID 154699558

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid (CID 169438296) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid is CNCC(c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is UDNAJOOLWIWCAW-UDDOEOBRSA-N. The full InChI is InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 425.48 g/mol, XLogP of -0.04, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 169438296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).