11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-1-pentoxymethyl-6-pentyl-11-oxo-
Basic information
- CAS
73927-67-0- Standard SMILES
CCCCCOCc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2- InChIKey
KPZRCJGOBJJSNO-UHFFFAOYSA-N- Molecular formula
- C25H30O8
- Average molar mass
- 458.5 g/mol
- Monoisotopic mass
- 458.19406791
Names & identifiers
- Preferred name
- 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-1-pentoxymethyl-6-pentyl-11-oxo-
- IUPAC
- 3,9-dihydroxy-6-oxo-7-(pentoxymethyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
- English name
- 3,8-Dihydroxy-1-pentoxymethyl-6-pentyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
- Molecular formula
- C25H30O8
- Molecular weight
- 458.5
Names & synonyms
73927-67-011H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-1-pentoxymethyl-6-pentyl-11-oxo-DTXSID60224548RefChem:236271DTXCID901470393,8-Dihydroxy-11-oxo-6-pentyl-1-[(pentyloxy)methyl]-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid3,8-Dihydroxy-1-pentoxymethyl-6-pentyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-6-pentyl-1-[(pentyloxy)methyl]-
Database identifiers
- CAS
73927-67-0- PubChem CID
- 52741
- DTXSID
DTXSID60224548- Nikkaji
- J72.856J
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 640
Physicochemical properties
- Boiling point
- 672.2 · 672.2±55.0 °C(Predicted)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- pka
- 2.62 · 2.62±0.20(Predicted)
- Comptox DTXSID
- 60224548 · DTXSID60224548
- HS Code
- 2932999099 · 2932999099
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932999099
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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