[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate

C11H15NO5 — CID 139039012

IUPAC[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2C2=NOC[C@@H]21
InChIInChI=1S/C11H15NO5/c1-5(13)15-8-6-4-14-12-7(6)9-10(8)17-11(2,3)16-9/h6,8-10H,4H2,1-3H3/t6-,8+,9-,10+/m0/s1
InChIKeyTYUSPHVFHJBHLS-QRYDPKPESA-N
MW241.24 g/mol
LogP0.45
Rot. Bonds1

About [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate

[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate (PubChem CID 139039012) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate
PubChem CID139039012
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2C2=NOC[C@@H]21
InChIInChI=1S/C11H15NO5/c1-5(13)15-8-6-4-14-12-7(6)9-10(8)17-11(2,3)16-9/h6,8-10H,4H2,1-3H3/t6-,8+,9-,10+/m0/s1
InChIKeyTYUSPHVFHJBHLS-QRYDPKPESA-N
XLogP0.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol
CID 100997214
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 10404852
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate?
The IUPAC name of [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate (CID 139039012) is [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate.
What is the SMILES notation for [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate?
The canonical SMILES for [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate is CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2C2=NOC[C@@H]21.
What is the InChIKey of [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate?
The InChIKey is TYUSPHVFHJBHLS-QRYDPKPESA-N. The full InChI is InChI=1S/C11H15NO5/c1-5(13)15-8-6-4-14-12-7(6)9-10(8)17-11(2,3)16-9/h6,8-10H,4H2,1-3H3/t6-,8+,9-,10+/m0/s1.
What are the key properties of [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate?
[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate has a molecular weight of 241.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate is sourced from PubChem (CID 139039012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).