Product Name

  • Name

    Cimifugin

  • EINECS
  • CAS No. 37921-38-3
  • Article Data3
  • CAS DataBase
  • Density 1.361 g/cm3
  • Solubility
  • Melting Point 107～109℃
  • Formula C16H18O6
  • Boiling Point 546.4 °C at 760 mmHg
  • Molecular Weight 306.315
  • Flash Point 204.9 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 37921-38-3 (Cimifugin)
  • Hazard Symbols
  • Synonyms 5H-Furo[3,2-g][1]benzopyran-5-one,2,3-dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-;2,3-Dihydro-7-hydroxymethyl-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo-[3,2-g]-[1]-benzopyran-5-one;Cimifugin;Cimitin;(S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one;
  • PSA 89.13000
  • LogP 1.36830

Cimifugin Specification

The IUPAC name of Cimifugin is (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one. With the CAS registry number 37921-38-3, it is also named as (S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one. The product's categories are Standards; Chemical Comparison Products. In addition, its molecular formula is C16H18O6 and molecular weight is 306.31.

The other characteristics of Cimifugin can be summarized as: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 63.22 Å2; (7)Index of Refraction: 1.599; (8)Molar Refractivity: 76.93 cm3; (9)Molar Volume: 225 cm3; (10)Polarizability: 30.49×10-24cm3; (11)Surface Tension: 56.3 dyne/cm; (12)Density: 1.361 g/cm3; (13)Flash Point: 204.9 °C; (14)Enthalpy of Vaporization: 86.87 kJ/mol; (15)Boiling Point: 546.4 °C at 760 mmHg; (16)Vapour Pressure: 8.98E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C/1c3c(O\C(=C\1)CO)cc2O[C@@H](Cc2c3OC)C(O)(C)C
(2)InChI: InChI=1/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
(3)InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKBF
(4)Std. InChI: InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
(5)Std. InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKSA-N

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