Basic information
- CAS
71725-80-9- Standard SMILES
CCOC1(C)CC2C(=O)c3c(O)c(OC)cc(O)c3C(=O)C2(O)CO1- InChIKey
KOMJHFZXRLRUMH-UHFFFAOYSA-N- Molecular formula
- C17H20O8
- Average molar mass
- 352.3 g/mol
- Monoisotopic mass
- 352.11581759
Overview
structure in first source
Names & identifiers
- Preferred name
- O-Ethylhydroxydihydrofusarubin
- IUPAC
- 3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione
- English name
- O-ethylhydroxydihydrofusarubin
- Molecular formula
- C17H20O8
- Molecular weight
- 352.34
Names & synonyms
O-Ethylhydroxydihydrofusarubin71725-80-91H-Naphtho(2,3-c)pyran-5,10-dione, 3-ethoxy-3,4,4a,10a-tetrahydro-6,9,10a-trihydroxy-7-methoxy-3-methyl-3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo(g)isochromene-5,10-dioneRefChem:167210DTXSID509923403-Ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-naphtho[2,3-c]pyran-5,10-dione1H-Naphtho[2,3-c]pyran-5,10-dione, 3-ethoxy-3,4,4a,10a-tetrahydro-6,9,10a-trihydroxy-7-methoxy-3-methyl-
Database identifiers
- CAS
71725-80-9- PubChem CID
- 194403
- DTXSID
DTXSID50992340
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 565
Physicochemical properties
- Boiling point
- 612.3 · 612.3±55.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 7.01 · 7.01±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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