(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one

C12H17NO4 — CID 11791272

IUPAC(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one
SMILESCC1(C)O[C@@H]2[C@H]3COC(=O)N3CC/C=C\[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12(2)16-9-5-3-4-6-13-8(10(9)17-12)7-15-11(13)14/h3,5,8-10H,4,6-7H2,1-2H3/b5-3-/t8-,9-,10-/m1/s1
InChIKeyZWEGWPQLKIASDV-GCSAUYLNSA-N
MW239.27 g/mol
LogP1.29
Rot. Bonds

About (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one

(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one (PubChem CID 11791272) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one.

Molecular Properties

Compound Name(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one
PubChem CID11791272
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one
SMILESCC1(C)O[C@@H]2[C@H]3COC(=O)N3CC/C=C\[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12(2)16-9-5-3-4-6-13-8(10(9)17-12)7-15-11(13)14/h3,5,8-10H,4,6-7H2,1-2H3/b5-3-/t8-,9-,10-/m1/s1
InChIKeyZWEGWPQLKIASDV-GCSAUYLNSA-N
XLogP1.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one?
The IUPAC name of (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one (CID 11791272) is (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one.
What is the SMILES notation for (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one?
The canonical SMILES for (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one is CC1(C)O[C@@H]2[C@H]3COC(=O)N3CC/C=C\[C@H]2O1.
What is the InChIKey of (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one?
The InChIKey is ZWEGWPQLKIASDV-GCSAUYLNSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2)16-9-5-3-4-6-13-8(10(9)17-12)7-15-11(13)14/h3,5,8-10H,4,6-7H2,1-2H3/b5-3-/t8-,9-,10-/m1/s1.
What are the key properties of (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one?
(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one has a molecular weight of 239.27 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one is sourced from PubChem (CID 11791272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).