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ScientificNameLabel
Squamulosone
PHCD compound ID : 500
Chemical Names :
Squamulosone
Molecular Formula : C15H22O1
Molecular Weight : 218.167065
More Details :
Names & Synonyms: (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one , (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cycloprop[e]azulen-3-one
Smiles: C[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C
InChi : InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1
InChi Key : InChIKey=FUIPJCVSKAWFTI-KLPZLMTLSA-N
PubChem ID : 636442
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.494472
Hydrogen bond donor count : 0 Electric dipole moment : 4.255
XLogP : 3.975 VDW volume : 234.444161
Molecular weight : 218.167065 HOMO-LUMO gap : 9.705000
Herb list :
Refrences & Litretures:
  
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'
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