Basic information
- CAS
50332-06-4- Standard SMILES
COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc4c(cc32)OCO4)cc(OC)c1OC- InChIKey
WLTPXYFSXYGATR-UHFFFAOYSA-N- Molecular formula
- C22H21NO8
- Average molar mass
- 427.4 g/mol
- Monoisotopic mass
- 427.12671663
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 6-methyl-5-(3,4,5-trimethoxybenzoyl)-
- IUPAC
- 2-[6-methyl-5-(3,4,5-trimethoxybenzoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
- English name
- 6-Methyl-5-(3,4,5-trimethoxybenzoyl)-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C22H21NO8
- Molecular weight
- 427.4
Names & synonyms
50332-06-4BRN 10556135H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 6-METHYL-5-(3,4,5-TRIMETHOXYBENZOYL)-DTXSID201983526-Methyl-5-(3,4,5-trimethoxybenzoyl)-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid6-Methyl-5-(3,4,5-trimethoxybenzoyl)-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305249DTXCID50120843DB-263951[6-Methyl-5-(3,4,5-trimethoxybenzoyl)-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid5H-1,3-Dioxolo[4,5-f]indole-7-acetic acid, 6-methyl-5-(3,4,5-trimethoxybenzoyl)-
Database identifiers
- CAS
50332-06-4- PubChem CID
- 39616
- DTXSID
DTXSID20198352- Nikkaji
- J83.742C
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Boiling point
- 584.7 · 584.7±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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