(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H26ClNO5 — CID 71110706

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H26ClNO5/c1-23(2)15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(27)19(26)18(25)17(11-24)28-21/h3-8,10,17-21,24-27H,9,11H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyDTQZNDOSNDPLJV-ADAARDCZSA-N
MW407.89 g/mol
LogP1.51
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110706) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110706
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H26ClNO5/c1-23(2)15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(27)19(26)18(25)17(11-24)28-21/h3-8,10,17-21,24-27H,9,11H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyDTQZNDOSNDPLJV-ADAARDCZSA-N
XLogP1.51
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110706) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DTQZNDOSNDPLJV-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26ClNO5/c1-23(2)15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(27)19(26)18(25)17(11-24)28-21/h3-8,10,17-21,24-27H,9,11H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 407.89 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(dimethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).