Basic information
- CAS
94729-11-0- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)CC)[C@H]12- InChIKey
IFEHNUQNAATZSJ-GUAFMPNVSA-N- Molecular formula
- C20H26O5
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.17802393
Overview
6-O-(2-Methyl)-butyrylhelenalin has been reported in Arnica montana with data available.
Names & identifiers
- Preferred name
- 6-O-(2-Methyl)-butyrylhelenalin
- IUPAC
- [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylbutanoate
- English name
- Butanoic acid, 2-methyl-, (3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-4a,8-dimethyl-3-methylene-2,5-dioxoazuleno[6,5-b]furan-4-yl ester
- Molecular formula
- C20H26O5
- Molecular weight
- 346.42
Names & synonyms
6-O-(2-Methyl)-butyrylhelenalin94729-11-0[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylbutanoate(3ar,4s,4ar,7ar,8r,9ar)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methylbutanoate2-Methylbutyrate-helenalinorb19926646-O-(2-Methylbutyryl)helenalinDTXSID20915344AKOS040734046NS00093992T1238784a,8-Dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methylbutanoate
Show more names
Butanoic acid, 2-methyl-, (3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-4a,8-dimethyl-3-methylene-2,5-dioxoazuleno[6,5-b]furan-4-yl ester
Butanoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-4a,8-dimethyl-3-methylene-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))-
Database identifiers
- CAS
94729-11-0- PubChem CID
- 185367
- DTXSID
DTXSID20915344
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 663
Physicochemical properties
- Boiling point
- 492.6 · 492.6±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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