(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one

C10H15NO4 — CID 25053814

IUPAC(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@H]2[C@H]3NC(=O)O[C@@H]3CC[C@H]2O1
InChIInChI=1S/C10H15NO4/c1-10(2)14-6-4-3-5-7(8(6)15-10)11-9(12)13-5/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-/m1/s1
InChIKeyWGUUVXWYCDLPNN-OOJXKGFFSA-N
MW213.23 g/mol
LogP0.78
Rot. Bonds

About (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one

(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one (PubChem CID 25053814) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one
PubChem CID25053814
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@H]2[C@H]3NC(=O)O[C@@H]3CC[C@H]2O1
InChIInChI=1S/C10H15NO4/c1-10(2)14-6-4-3-5-7(8(6)15-10)11-9(12)13-5/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-/m1/s1
InChIKeyWGUUVXWYCDLPNN-OOJXKGFFSA-N
XLogP0.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-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 (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one?
The IUPAC name of (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one (CID 25053814) is (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one.
What is the SMILES notation for (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one?
The canonical SMILES for (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one is CC1(C)O[C@H]2[C@H]3NC(=O)O[C@@H]3CC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one?
The InChIKey is WGUUVXWYCDLPNN-OOJXKGFFSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2)14-6-4-3-5-7(8(6)15-10)11-9(12)13-5/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one?
(1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one has a molecular weight of 213.23 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9R)-4,4-dimethyl-3,5,10-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-11-one is sourced from PubChem (CID 25053814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).