(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

C22H39NO11 — CID 122451727

IUPAC(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H39NO11/c1-2-13-3-5-14(6-4-13)34-8-7-23(9-15(26)19(30)21(32)17(28)11-24)10-16(27)20(31)22(33)18(29)12-25/h3-6,15-22,24-33H,2,7-12H2,1H3/t15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyIBRVSHUSASQXLI-POGUXHMRSA-N
MW493.55 g/mol
LogP-4.20
Rot. Bonds17

About (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 122451727) has the molecular formula C22H39NO11 and a molecular weight of 493.55 g/mol. Its IUPAC name is (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID122451727
Molecular FormulaC22H39NO11
Molecular Weight493.55 g/mol
Exact Mass493.25
IUPAC Name(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H39NO11/c1-2-13-3-5-14(6-4-13)34-8-7-23(9-15(26)19(30)21(32)17(28)11-24)10-16(27)20(31)22(33)18(29)12-25/h3-6,15-22,24-33H,2,7-12H2,1H3/t15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyIBRVSHUSASQXLI-POGUXHMRSA-N
XLogP-4.20
TPSA214.77 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.55
LogP ≤ 5-4.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 122451713
(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755376
(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
CID 122651922
(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
CID 53347350
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 170338773
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
CID 67367671
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
CID 175039326
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122500972

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (CID 122451727) is (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is CCc1ccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is IBRVSHUSASQXLI-POGUXHMRSA-N. The full InChI is InChI=1S/C22H39NO11/c1-2-13-3-5-14(6-4-13)34-8-7-23(9-15(26)19(30)21(32)17(28)11-24)10-16(27)20(31)22(33)18(29)12-25/h3-6,15-22,24-33H,2,7-12H2,1H3/t15-,16-,17-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 493.55 g/mol, XLogP of -4.20, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 122451727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).