Basic information
- CAS
77508-70-4- Standard SMILES
CCCC(=O)OC1C(CO)=CC2C(=O)C3(C=C(C)C(=O)C13O)C(C)CC1C2C1(C)C- InChIKey
BQZBOCOZGYMWSH-UHFFFAOYSA-N- Molecular formula
- C24H32O6
- Average molar mass
- 416.5 g/mol
Names & identifiers
- Preferred name
- Butanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-6,11-dioxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-yl ester, [1aR-(1aalpha,2alpha,5beta,5abeta,8aalpha,9alpha,10aalpha)]-
- IUPAC
- [5-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4,15-dioxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] butanoate
- English name
- Butyric acid (1aR)-1aα,2β,5,5a,6,9,10,10aα-octahydro-5aβ-hydroxy-4-hydroxymethyl-1,1,7,9α-tetramethyl-6,11-dioxo-1H-2α,8aα-methanocyclopenta[a]cyclopropa[e]cyclodecen-5β-yl ester
- Molecular formula
- C24H32O6
- Molecular weight
- 416.51
Names & synonyms
BQZBOCOZGYMWSH-UHFFFAOYSA-NButanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-6,11-dioxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-yl ester, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-Butyric acid (1aR)-1aα,2β,5,5a,6,9,10,10aα-octahydro-5aβ-hydroxy-4-hydroxymethyl-1,1,7,9α-tetramethyl-6,11-dioxo-1H-2α,8aα-methanocyclopenta[a]cyclopropa[e]cyclodecen-5β-yl ester
Database identifiers
- CAS
77508-70-4
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 882
Physicochemical properties
- Boiling point
- 575.159 · 575.159±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.265 · 1.265±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.787 · 9.787±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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