(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one

C13H17NO2 — CID 11096116

IUPAC(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one
SMILESC[C@@H]1/C=C\[C@@H]2COC[C@]23C=C[C@H]1N(C)C3=O
InChIInChI=1S/C13H17NO2/c1-9-3-4-10-7-16-8-13(10)6-5-11(9)14(2)12(13)15/h3-6,9-11H,7-8H2,1-2H3/b4-3-/t9-,10-,11-,13-/m1/s1
InChIKeyVPDJHBKSYWMZCZ-SJTDAVSKSA-N
MW219.28 g/mol
LogP1.22
Rot. Bonds

About (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one

(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one (PubChem CID 11096116) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one.

Molecular Properties

Compound Name(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one
PubChem CID11096116
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one
SMILESC[C@@H]1/C=C\[C@@H]2COC[C@]23C=C[C@H]1N(C)C3=O
InChIInChI=1S/C13H17NO2/c1-9-3-4-10-7-16-8-13(10)6-5-11(9)14(2)12(13)15/h3-6,9-11H,7-8H2,1-2H3/b4-3-/t9-,10-,11-,13-/m1/s1
InChIKeyVPDJHBKSYWMZCZ-SJTDAVSKSA-N
XLogP1.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one with MolForge

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Related Compounds

CID 132561796
CID 132561796
CID 10879833
CID 10879833
CID 10999803
CID 10999803
CID 100966721
CID 100966721
CID 101791354
CID 101791354
CID 101791355
CID 101791355
CID 102364128
CID 102364128
CID 132561795
CID 132561795
CID 132561798
CID 132561798

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one?
The IUPAC name of (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one (CID 11096116) is (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one.
What is the SMILES notation for (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one?
The canonical SMILES for (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one is C[C@@H]1/C=C\[C@@H]2COC[C@]23C=C[C@H]1N(C)C3=O.
What is the InChIKey of (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one?
The InChIKey is VPDJHBKSYWMZCZ-SJTDAVSKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-4-10-7-16-8-13(10)6-5-11(9)14(2)12(13)15/h3-6,9-11H,7-8H2,1-2H3/b4-3-/t9-,10-,11-,13-/m1/s1.
What are the key properties of (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one?
(1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one has a molecular weight of 219.28 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6Z,8R,9R)-8,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-6,12-dien-11-one is sourced from PubChem (CID 11096116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).