4-Hydroxyvertixanthone
Grundinformationen
- CAS
85003-85-6- Standard-SMILES
COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12- InChIKey
MJOGVUMPZLEYIH-UHFFFAOYSA-N- Summenformel
- C16H12O6
- Durchschnittliche Molmasse
- 300,26 g/mol
- Monoisotopische Masse
- 300,0633881
Überblick
Methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a methyl ester, a polyphenol, a member of xanthones and an aromatic ester.
Namen und Bezeichner
- Bevorzugter Name
- 4-Hydroxyvertixanthone
- IUPAC
- methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
- Englischer Name
- 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
- Summenformel
- C16H12O6
- Molmasse
- 300.26
Namen und Synonyme
4-Hydroxyvertixanthone85003-85-6methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylateW4KJT6YJP8methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylateUNII-W4KJT6YJP8CHEBI:682889H-Xanthene-1-carboxylic acid, 3,8-dihydroxy-6-methyl-9-oxo-, methyl esterRefChem:99425Methyl 1,6-dihydroxy-3-methylxanthone-8-carboxylate3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl esterCHEMBL4529229
Weitere Namen anzeigen
starbld0013141MEGxm0_000397orb1682138ACon0_000932KDA00385BDBM50611925TN4522AKOS040762039
Datenbank-Bezeichner
- CAS
85003-85-6- PubChem CID
- 23786313
- ChEMBL
CHEMBL4529229- ChEBI
CHEBI:68288- UNII
- W4KJT6YJP8
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 93,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 464
Physikochemische Eigenschaften
- Schmelzpunkt
- 261 · 261-263 °C
- Siedepunkt
- 549.6 · 549.6±50.0 °C(Predicted)
- Dichte
- 1.467 · 1.467±0.06 g/cm3(Predicted)
- pka
- 6.5 · 6.50±0.20(Predicted)
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