(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H27NO5 — CID 11749117

IUPAC(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyNKBTTXGLUDZZEY-YMQHIKHWSA-N
MW373.45 g/mol
LogP1.05
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11749117) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11749117
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyNKBTTXGLUDZZEY-YMQHIKHWSA-N
XLogP1.05
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11749117) is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2ccccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NKBTTXGLUDZZEY-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 373.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11749117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).