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ScientificNameLabel
Incensole acetate
PHCD compound ID : 5514
Chemical Names :
Incensole acetate
Molecular Formula : C22H36O3
Molecular Weight : 348.266445
More Details :
Names & Synonyms: [(1R,2S,5E,9E,12S)-12-isopropyl-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate , acetic acid [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] ester , [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate , [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate , [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] ethanoate , acetic acid [(1R,2S,5E,9E,12S)-12-isopropyl-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] ester
Smiles: CC(=O)O[C@H]1CC/C(=C/CC/C(=C/C[C@]2(O[C@]1(C)CC2)C(C)C)/C)/C
InChi : InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1
InChi Key : InChIKey=HVBACKJYWZTKCA-XSLBTUIJSA-N
PubChem ID : 53386731
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 3 Ionization potential : 8.664317
Hydrogen bond donor count : 0 Electric dipole moment : 3.175
XLogP : 5.316 VDW volume : 382.816507
Molecular weight : 348.266445 HOMO-LUMO gap : 9.857000
Herb list :
Refrences & Litretures:
  
924.      Journal:'Phytochemistry 66 (2005) 1499'      Year:'2005'      Volume:'66'      Page:'1499'      DOI:'10.1016/j.phytochem.2005.04.025'      Title:'A chemical investigation by headspace SPME and GC–MS of volatile and semi-volatile terpenes in various olibanum samples'
925.      Journal:'Annali di Chimica'      Year:'2007'      Volume:'97'      Page:'837'      DOI:''      Title:'CHEMICAL COMPOSITION AND ANTIMICROBIAL ACTIVITY OF SOME OLEOGUM RESIN ESSENTIAL OILS FROM BOSWELLIA SPP. (BURSERACEAE)'
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