(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol

C15H21NO4 — CID 10850287

IUPAC(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol
SMILESOC[C@]1(O)CC[C@@H]2C[C@H]([C@H]1O)N(Cc1ccccc1)O2
InChIInChI=1S/C15H21NO4/c17-10-15(19)7-6-12-8-13(14(15)18)16(20-12)9-11-4-2-1-3-5-11/h1-5,12-14,17-19H,6-10H2/t12-,13-,14-,15-/m1/s1
InChIKeyYOABTKWXQUUENO-KBUPBQIOSA-N
MW279.34 g/mol
LogP0.44
Rot. Bonds3

About (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol

(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol (PubChem CID 10850287) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol
PubChem CID10850287
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol
SMILESOC[C@]1(O)CC[C@@H]2C[C@H]([C@H]1O)N(Cc1ccccc1)O2
InChIInChI=1S/C15H21NO4/c17-10-15(19)7-6-12-8-13(14(15)18)16(20-12)9-11-4-2-1-3-5-11/h1-5,12-14,17-19H,6-10H2/t12-,13-,14-,15-/m1/s1
InChIKeyYOABTKWXQUUENO-KBUPBQIOSA-N
XLogP0.44
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol?
The IUPAC name of (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol (CID 10850287) is (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol.
What is the SMILES notation for (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol?
The canonical SMILES for (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol is OC[C@]1(O)CC[C@@H]2C[C@H]([C@H]1O)N(Cc1ccccc1)O2.
What is the InChIKey of (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol?
The InChIKey is YOABTKWXQUUENO-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H21NO4/c17-10-15(19)7-6-12-8-13(14(15)18)16(20-12)9-11-4-2-1-3-5-11/h1-5,12-14,17-19H,6-10H2/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol?
(1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol has a molecular weight of 279.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R)-8-benzyl-3-(hydroxymethyl)-7-oxa-8-azabicyclo[4.2.1]nonane-2,3-diol is sourced from PubChem (CID 10850287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).