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ScientificNameLabel
neocalitropsene
PHCD compound ID : 467
Chemical Names :
Alpha-neocallitropsene , neocalitropsene
Molecular Formula : C15H26
Molecular Weight : 206.203451
More Details :
Names & Synonyms: (1R,4R)-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-ene , (1R,4R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene , (1R,4R)-1,8-dimethyl-4-propan-2-yl-spiro[4.5]dec-8-ene
Smiles: CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2C(C)C
InChi : InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15-/m1/s1
InChi Key : InChIKey=OHMAJNDAPNNXHC-RBSFLKMASA-N
PubChem ID : 91748860
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 8.991328
Hydrogen bond donor count : 0 Electric dipole moment : 0.425
XLogP : 6.965 VDW volume : 240.646852
Molecular weight : 206.203451 HOMO-LUMO gap : 10.529000
Herb list :
Refrences & Litretures:
  
29.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'250'      DOI:''      Title:'Aromas from Quebec. I. Composition of the essential oil of the rhizomes of Acorus calamus L'
30.      Journal:'Phytochemistry'      Year:'2005'      Volume:'66'      Page:'507'      DOI:'10.1016/j.phytochem.2005.01.007'      Title:'Identi?cation of an EcoRI restriction site for a rapid and precise determination of ?-asarone-free Acorus calamus cytotypes'
736.      Journal:'Fitoterapia'      Year:'2009'      Volume:'80'      Page:'57'      DOI:'10.1016/j.fitote.2008.09.008'      Title:'Chemical characterization and biological activity of essential oils from Daucus carota L. subsp. carota growing wild on theMediterranean coast and on the Atlantic coast'
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