Basic information
- CAS
80453-47-0- Standard SMILES
C=C(COC(C)=O)C1CC(O)C(COC(=O)C(C)C(C)O)=CCCC2(CO)OC2C1- InChIKey
FPUMJPCWWSXZOE-UHFFFAOYSA-N- Molecular formula
- C22H34O8
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.22536804
Names & identifiers
- Preferred name
- {8-[3-(Acetyloxy)prop-1-en-2-yl]-6-hydroxy-1-(hydroxymethyl)-11-oxabicyclo[8.1.0]undec-4-en-5-yl}methyl 3-hydroxy-2-methylbutanoate
- IUPAC
- [8-(3-acetyloxyprop-1-en-2-yl)-6-hydroxy-1-(hydroxymethyl)-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl 3-hydroxy-2-methylbutanoate
- English name
- 3-Hydroxy-2-methylbutanoic acid [8-[1-(acetoxymethyl)vinyl]-6-hydroxy-1-hydroxymethyl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl ester
- Molecular formula
- C22H34O8
- Molecular weight
- 426.5
Names & synonyms
DTXSID70702069{8-[3-(Acetyloxy)prop-1-en-2-yl]-6-hydroxy-1-(hydroxymethyl)-11-oxabicyclo[8.1.0]undec-4-en-5-yl}methyl 3-hydroxy-2-methylbutanoate80453-47-0Vautheriol3-Hydroxy-2-methylbutanoic acid [8-[1-(acetoxymethyl)vinyl]-6-hydroxy-1-hydroxymethyl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl esterButanoic acid, 3-hydroxy-2-methyl-, [8-[1-[(acetyloxy)methyl]ethenyl]-6-hydroxy-1-(hydroxymethyl)-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl ester (9CI)
Database identifiers
- CAS
80453-47-0- PubChem CID
- 53439655
- DTXSID
DTXSID70702069
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Boiling point
- 578.2 · 578.2±50.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 14.14 · 14.14±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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