1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone

C15H23NO4 — CID 174153710

IUPAC1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone
SMILESCC[C@H]1O[C@@H]2C=CCN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H23NO4/c1-5-10-13-14(20-15(3,4)19-13)12-11(18-10)7-6-8-16(12)9(2)17/h6-7,10-14H,5,8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyPKRWGLMZBGCARM-PEBLQZBPSA-N
MW281.35 g/mol
LogP1.47
Rot. Bonds1

About 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone

1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone (PubChem CID 174153710) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone
PubChem CID174153710
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone
SMILESCC[C@H]1O[C@@H]2C=CCN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H23NO4/c1-5-10-13-14(20-15(3,4)19-13)12-11(18-10)7-6-8-16(12)9(2)17/h6-7,10-14H,5,8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyPKRWGLMZBGCARM-PEBLQZBPSA-N
XLogP1.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2R,6S,7R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
CID 174153873
benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
CID 102253948
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
CID 10857121
3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl acetate
CID 164889178
1-[(1S,2R,6S,7R,9R)-7-(aminomethyl)-4,4,11-trimethyl-3,5,8,10-tetraoxa-13-azatricyclo[7.4.0.02,6]tridecan-13-yl]-2,2,2-trifluoroethanone
CID 167524404
[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate
CID 126628252
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
6-ethyl-2,2,7-trimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 20716974
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 45086476

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone?
The IUPAC name of 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone (CID 174153710) is 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone is CC[C@H]1O[C@@H]2C=CCN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone?
The InChIKey is PKRWGLMZBGCARM-PEBLQZBPSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-10-13-14(20-15(3,4)19-13)12-11(18-10)7-6-8-16(12)9(2)17/h6-7,10-14H,5,8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone?
1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone has a molecular weight of 281.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone is sourced from PubChem (CID 174153710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).