(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol

C13H21NO5 — CID 11737328

IUPAC(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C13H21NO5/c15-8-11(17)13(19)12(18)10(16)7-14-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12+,13+/m0/s1
InChIKeyGXNAHMSFQNFFSO-UMSGYPCISA-N
MW271.31 g/mol
LogP-1.79
Rot. Bonds8

About (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11737328) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol
PubChem CID11737328
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C13H21NO5/c15-8-11(17)13(19)12(18)10(16)7-14-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12+,13+/m0/s1
InChIKeyGXNAHMSFQNFFSO-UMSGYPCISA-N
XLogP-1.79
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.31
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol (CID 11737328) is (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is GXNAHMSFQNFFSO-UMSGYPCISA-N. The full InChI is InChI=1S/C13H21NO5/c15-8-11(17)13(19)12(18)10(16)7-14-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 271.31 g/mol, XLogP of -1.79, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(benzylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11737328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).