1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone

C12H19NO5 — CID 102079197

IUPAC1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone
SMILESCC(=O)N1C[C@H]2O[C@@](CO)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H19NO5/c1-7(15)13-4-8-9-10(18-11(2,3)17-9)12(5-13,6-14)16-8/h8-10,14H,4-6H2,1-3H3/t8-,9-,10-,12-/m1/s1
InChIKeyIXSRXPCDHXVRJH-DNRKLUKYSA-N
MW257.29 g/mol
LogP-0.50
Rot. Bonds1

About 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone

1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone (PubChem CID 102079197) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone
PubChem CID102079197
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone
SMILESCC(=O)N1C[C@H]2O[C@@](CO)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H19NO5/c1-7(15)13-4-8-9-10(18-11(2,3)17-9)12(5-13,6-14)16-8/h8-10,14H,4-6H2,1-3H3/t8-,9-,10-,12-/m1/s1
InChIKeyIXSRXPCDHXVRJH-DNRKLUKYSA-N
XLogP-0.50
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone?
The IUPAC name of 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone (CID 102079197) is 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone is CC(=O)N1C[C@H]2O[C@@](CO)(C1)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone?
The InChIKey is IXSRXPCDHXVRJH-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7(15)13-4-8-9-10(18-11(2,3)17-9)12(5-13,6-14)16-8/h8-10,14H,4-6H2,1-3H3/t8-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone?
1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone has a molecular weight of 257.29 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R,7R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-9-yl]ethanone is sourced from PubChem (CID 102079197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).