Basic information
- CAS
36601-31-7- Standard SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1(O)CC(O)OC1O2- InChIKey
JHYYYOLGLPXKOI-UHFFFAOYSA-N- Molecular formula
- C17H14O8
- Average molar mass
- 346.3 g/mol
- Monoisotopic mass
- 346.0688674
Names & identifiers
- Preferred name
- 2,3,6a,8,9,9a-Hexahydro-8,9a-dihydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
- IUPAC
- 3,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
- English name
- 2,3,6a,8,9,9a-Hexahydro-8,9a-dihydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
- Molecular formula
- C17H14O8
- Molecular weight
- 346.29
Names & synonyms
36601-31-7Aflatoxin M2aAflatoxin M1 hemiacetal2,3,6a,8,9,9a-Hexahydro-8,9a-dihydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dioneSCHEMBL26422740DTXSID50957878Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,8,9,9a-hexahydro-8,9a-dihydroxy-4-methoxy-8,9a-Dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione2,3,6a,8,9,9a-Hexahydro-8,9a-dihydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dioneCyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,8,9,9a-hexahydro-8,9a-dihydroxy-4-methoxy-
Database identifiers
- CAS
36601-31-7- PubChem CID
- 148014
- DTXSID
DTXSID50957878- Nikkaji
- J247.725D
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 686
Physicochemical properties
- Boiling point
- 694.1 · 694.1±55.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 11.91 · 11.91±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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