(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol

C14H21NO7 — CID 140533940

IUPAC(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@H](NCCc2c(O)cccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21NO7/c16-6-10-12(19)13(20)11(14(21)22-10)15-5-4-7-8(17)2-1-3-9(7)18/h1-3,10-21H,4-6H2/t10-,11-,12+,13-,14?/m1/s1
InChIKeyVFPVXDUYKKSAOZ-RQICVUQASA-N
MW315.32 g/mol
LogP-1.97
Rot. Bonds5

About (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 140533940) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID140533940
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@H](NCCc2c(O)cccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21NO7/c16-6-10-12(19)13(20)11(14(21)22-10)15-5-4-7-8(17)2-1-3-9(7)18/h1-3,10-21H,4-6H2/t10-,11-,12+,13-,14?/m1/s1
InChIKeyVFPVXDUYKKSAOZ-RQICVUQASA-N
XLogP-1.97
TPSA142.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 140533940) is (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@H]1OC(O)[C@H](NCCc2c(O)cccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is VFPVXDUYKKSAOZ-RQICVUQASA-N. The full InChI is InChI=1S/C14H21NO7/c16-6-10-12(19)13(20)11(14(21)22-10)15-5-4-7-8(17)2-1-3-9(7)18/h1-3,10-21H,4-6H2/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 315.32 g/mol, XLogP of -1.97, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 140533940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).