11-Methyl-5,6,7,8,9,9a-hexahydro-6,9-epiminobenzo(a)azulen-10(4bH)-one
Basic information
- CAS
51868-65-6- Standard SMILES
CN1C2CCC1[C@H]1C(=O)c3ccccc3[C@H]1C2- InChIKey
ODWXTINZGPPJOL-SXNPUNGBSA-N- Molecular formula
- C15H17NO
- Average molar mass
- 227.3 g/mol
- Monoisotopic mass
- 227.13101417
Names & identifiers
- Preferred name
- 11-Methyl-5,6,7,8,9,9a-hexahydro-6,9-epiminobenzo(a)azulen-10(4bH)-one
- IUPAC
- (2S,10S)-15-methyl-15-azatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-trien-3-one
- English name
- (4bR)-5,6,7,8,9,9aβ-Hexahydro-11-methyl-6α,9α-epiminobenz[a]azulen-10(4bβH)-one
- Molecular formula
- C15H17NO
- Molecular weight
- 227.31
Names & synonyms
51868-65-6DTXSID2096619911-Methyl-5,6,7,8,9,9a-hexahydro-6,9-epiminobenzo(a)azulen-10(4bH)-one11-Methyl-5,6,7,8,9,9a-hexahydro-6,9-epiminobenzo[a]azulen-10(4bH)-oneRefChem:1057375DTXCID601393848Benz(a)azulen-6,9-imin-10(4bh)-one, 5,6,7,8,9,9a-hexahydro-11-methyl-, (4bR-(4b-alpha,6-beta,9-beta,9a-alpha))-(4bS,9aS)-11-Methyl-5,6,7,8,9,9a-hexahydro-6,9-epiminobenzo[a]azulen-10(4bH)-one(4bR)-5,6,7,8,9,9aβ-Hexahydro-11-methyl-6α,9α-epiminobenz[a]azulen-10(4bβH)-oneBenz[a]azulen-6,9-imin-10(4bH)-one, 5,6,7,8,9,9a-hexahydro-11-methyl-, [4bR-(4bα,6β,9β,9aα)]- (9CI)
Database identifiers
- CAS
51868-65-6- PubChem CID
- 40157
- DTXSID
DTXSID20966199
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Boiling point
- 337.8 · 337.8±42.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- pka
- 10.49 · 10.49±0.20(Predicted)
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Compound notes
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