Baileyolin
Basic information
- CAS
26620-65-5- Standard SMILES
C/C=C(\C)C(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C- InChIKey
NOASRRBRAULRFQ-VYSJWHJTSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Overview
Fastigilin A has been reported in Gaillardia arizonica and Gaillardia aestivalis with data available.
Names & identifiers
- Preferred name
- Baileyolin
- IUPAC
- (4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) (E)-2-methylbut-2-enoate
- English name
- (Z)-2-Methyl-2-butenoic acid [(3S)-2,3,3aα,4,4a,5,7aα,8,9,9aα-decahydro-9β-hydroxy-3β,4aβ,8α-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4α-yl] ester
- Molecular formula
- C20H26O6
- Molecular weight
- 362.42
Names & synonyms
Baileyolin26620-65-5RefChem:116345FASTIGILLIN ANSC2672396995-10-4Fastigilin ACHEMBL1997186NSC-267239(4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) (E)-2-methylbut-2-enoate(Z)-2-Methyl-2-butenoic acid [(3S)-2,3,3aalpha,4,4a,5,7aalpha,8,9,9aalpha-decahydro-9beta-hydroxy-3beta,4abeta,8alpha-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4alpha-yl] ester2-Butenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-9-hydroxy-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester (VAN)
Show more names
(Z)-2-Methyl-2-butenoic acid [(3S)-2,3,3aα,4,4a,5,7aα,8,9,9aα-decahydro-9β-hydroxy-3β,4aβ,8α-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4α-yl] ester2-Butenoic acid, 2-methyl-, (3S,3aS,4S,4aR,7aS,8S,9R,9aS)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-9-hydroxy-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)-
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 707
Physicochemical properties
- Melting point
- 175 · 175-177 °C
- Boiling point
- 535.5 · 535.5±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 13.38 · 13.38±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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