Rotundifuran
Grundinformationen
- CAS
50656-65-0- Standard-SMILES
CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12- InChIKey
QKHCQFQIJKXMOE-UGFIEOPBSA-N- Summenformel
- C22H34O4
- Durchschnittliche Molmasse
- 362,5 g/mol
- Monoisotopische Masse
- 362,24570956
Überblick
Rotundifuran is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a member of furans, a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound and an acetate ester.
Namen und Bezeichner
- Bevorzugter Name
- Rotundifuran
- IUPAC
- [(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
- Englischer Name
- 1-[2-(3-Furyl)ethyl]decahydro-2α,5,5,8aβ-tetramethylnaphthalene-1α,4β-diol 4-acetate
- Summenformel
- C22H34O4
- Molmasse
- 362.50296
Namen und Synonyme
Rotundifuran50656-65-0T2UY9AYG4OCHEBI:91265DTXSID00198698[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate((1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) acetateRefChem:48213DTXCID60121189UNII-T2UY9AYG4O(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
Weitere Namen anzeigen
Rotundifuran reference substance1-[2-(3-Furyl)ethyl]decahydro-2α,5,5,8aβ-tetramethylnaphthalene-1α,4β-diol 4-acetate1,4-Naphthalenediol, 1-[2-(3-furanyl)ethyl]decahydro-2,5,5,8a-tetramethyl-, 4-acetate, (1R,2R,4R,4aS,8aS)-
orb1304200CHEMBL2391697AKOS040753820EBC-617721DA-77541HY-116894CS-0066771G17113
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5
- Polarare Oberfläche (TPSA)
- 59,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 530
Physikochemische Eigenschaften
- Siedepunkt
- 432.9 · 432.9±35.0 °C(Predicted)
- Dichte
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 14.66 · 14.66±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
Chemie und Industrie
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