Arnottin I
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Basic information
- CAS
64666-98-4- Standard SMILES
COc1ccc2c(c1OC)c(=O)oc1c3cc4c(cc3ccc21)OCO4- InChIKey
AOYQXCYLRJFNFX-UHFFFAOYSA-N- Molecular formula
- C20H14O6
- Average molar mass
- 350.3 g/mol
- Monoisotopic mass
- 350.07903816
Overview
Arnottin I has been reported in Zanthoxylum arnottianum, Zanthoxylum beecheyanum, and other organisms with data available.
Names & identifiers
- Preferred name
- Arnottin I
- IUPAC
- 17,18-dimethoxy-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
- English name
- arnottin I
- Molecular formula
- C20H14O6
- Molecular weight
- 350.32
Names & synonyms
Arnottin I64666-98-4DTXSID5021493817,18-dimethoxy-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one17,18-dimethoxy-5,7,21-trioxapentacyclo(11.8.0.02,10.04,8.014,19)henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-oneRefChem:114149DTXCID801374291,2-Dimethoxy-9H,13H-[1,3]dioxolo[6,7]naphtho[1,2-c][2]benzopyran-13-one13H-Benzo[d][1,3]dioxolo[6,7]naphtho[1,2-b]pyran-13-one, 1,2-dimethoxy-
Database identifiers
- CAS
64666-98-4- PubChem CID
- 196418
- DTXSID
DTXSID50214938- Nikkaji
- J930.122D
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 63.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Melting point
- 299 · 299-300 °C(Solv: chloroform (67-66-3))
- Boiling point
- 586.3 · 586.3±50.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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