(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one

C14H15NO5 — CID 170851347

IUPAC(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
SMILESO=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H15NO5/c16-11-9-7-18-13(19-9)12-10(11)15(14(17)20-12)6-8-4-2-1-3-5-8/h1-5,9-13,16H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyUMXGUJXTTIAZCQ-UJPOAAIJSA-N
MW277.28 g/mol
LogP0.49
Rot. Bonds2

About (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one

(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one (PubChem CID 170851347) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
PubChem CID170851347
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
SMILESO=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H15NO5/c16-11-9-7-18-13(19-9)12-10(11)15(14(17)20-12)6-8-4-2-1-3-5-8/h1-5,9-13,16H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyUMXGUJXTTIAZCQ-UJPOAAIJSA-N
XLogP0.49
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The IUPAC name of (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one (CID 170851347) is (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one.
What is the SMILES notation for (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The canonical SMILES for (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one is O=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](O)[C@H]2N1Cc1ccccc1.
What is the InChIKey of (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The InChIKey is UMXGUJXTTIAZCQ-UJPOAAIJSA-N. The full InChI is InChI=1S/C14H15NO5/c16-11-9-7-18-13(19-9)12-10(11)15(14(17)20-12)6-8-4-2-1-3-5-8/h1-5,9-13,16H,6-7H2/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one has a molecular weight of 277.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one is sourced from PubChem (CID 170851347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).