Bicyclosesquiphellandrene
Grundinformationen
- CAS
54324-03-7- Standard-SMILES
C=C1C=C2[C@H](C(C)C)CC[C@@H](C)[C@H]2CC1- InChIKey
RNDFUOKDULDZPR-HZSPNIEDSA-N- Summenformel
- C15H24
- Durchschnittliche Molmasse
- 204,35 g/mol
Überblick
Bicyclosesquiphellandrene is an octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aR)-stereoisomer). It has a role as a volatile oil component, a plant metabolite and an algal metabolite. It is a member of octahydronaphthalenes and a sesquiterpene.
Namen und Bezeichner
- Bevorzugter Name
- Bicyclosesquiphellandrene
- IUPAC
- (1S,4R,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
- Englischer Name
- (1R)-1α-Methyl-4β-isopropyl-6-methylene-1,2,3,4,6,7,8,8aβ-octahydronaphthalene
- Summenformel
- C15H24
- Molmasse
- 204.35
Namen und Synonyme
Bicyclosesquiphellandrene54324-03-7RefChem:1079839(1S,4R,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene7E, 9E-Octadecadienoic acid(1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthaleneCHEBI:192811(1S,4R,4aR)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthaleneCadina-4(14),5-diene(1S)-1,2,3,4,4aα,5,6,7-Octahydro-4β-methyl-7-methylene-1α-isopropylnaphthaleneNaphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1S,4R,4aR)-(1R)-1α-Methyl-4β-isopropyl-6-methylene-1,2,3,4,6,7,8,8aβ-octahydronaphthalene
Datenbank-Bezeichner
- CAS
54324-03-7- ChEBI
CHEBI:192811- Nikkaji
- J39.281B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 282
Physikochemische Eigenschaften
- Siedepunkt
- 281.3 · 281.3±7.0 °C(Predicted)
- Dichte
- 0.89 · 0.89±0.1 g/cm3(Predicted)
- LogP
- 6.429 · 6.429 (est)
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