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

C14H19Cl2NO5 — CID 71770446

IUPAC(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19Cl2NO5/c15-8-2-1-7(3-9(8)16)4-17-5-10-12(19)14(21)13(20)11(6-18)22-10/h1-3,10-14,17-21H,4-6H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyZDHISULVBUIOFC-MEBFFEOJSA-N
MW352.21 g/mol
LogP-0.07
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71770446) has the molecular formula C14H19Cl2NO5 and a molecular weight of 352.21 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71770446
Molecular FormulaC14H19Cl2NO5
Molecular Weight352.21 g/mol
Exact Mass351.06
IUPAC Name(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19Cl2NO5/c15-8-2-1-7(3-9(8)16)4-17-5-10-12(19)14(21)13(20)11(6-18)22-10/h1-3,10-14,17-21H,4-6H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyZDHISULVBUIOFC-MEBFFEOJSA-N
XLogP-0.07
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71770446) is (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](CNCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZDHISULVBUIOFC-MEBFFEOJSA-N. The full InChI is InChI=1S/C14H19Cl2NO5/c15-8-2-1-7(3-9(8)16)4-17-5-10-12(19)14(21)13(20)11(6-18)22-10/h1-3,10-14,17-21H,4-6H2/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 352.21 g/mol, XLogP of -0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71770446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).