Basic information
- CAS
77550-15-3- Standard SMILES
CC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C2(O)C2C=C(C)C(O)C2C1- InChIKey
CHUFDDPQTDAMSY-UHFFFAOYSA-N- Molecular formula
- C26H36O8
- Average molar mass
- 476.6 g/mol
Names & identifiers
- Preferred name
- 9a-(Acetyloxy)-3-[(acetyloxy)methyl]-5,7b-dihydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-E]azulen-9-yl acetate
- IUPAC
- (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate
- English name
- (1aR)-3-(Acetyloxymethyl)-1aα,1bβ,4,4aα,5,7aα,7b,8,9,9a-decahydro-1,1,6,8α-tetramethyl-1H-cyclopropa[3,4]benz[1,2-e]azulene-5β,7bα,9β,9aα-tetrol 9,9a-diacetate
- Molecular formula
- C26H36O8
- Molecular weight
- 476.56
Names & synonyms
CHUFDDPQTDAMSY-UHFFFAOYSA-N1H-Cyclopropa[3,4]benz[1,2-e]azulene-5,7b,9,9a-tetrol, 3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,8,9-octahydro-1,1,6,8-tetramethyl-, 9,9a-diacetate, [1aR-(1a.alpha.,1b.beta.,4a.alpha.,5.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.)]-9a-(Acetyloxy)-3-[(acetyloxy)methyl]-5,7b-dihydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-E]azulen-9-yl acetate #(1aR)-3-(Acetyloxymethyl)-1aα,1bβ,4,4aα,5,7aα,7b,8,9,9a-decahydro-1,1,6,8α-tetramethyl-1H-cyclopropa[3,4]benz[1,2-e]azulene-5β,7bα,9β,9aα-tetrol 9,9a-diacetate
Database identifiers
- CAS
77550-15-3
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 979
Physicochemical properties
- Boiling point
- 555.921 · 555.921±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.272 · 1.272±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.289 · 13.289±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…