Product Name

  • Name

    Praeruptorin B

  • EINECS
  • CAS No. 81740-07-0
  • Article Data3
  • CAS DataBase
  • Density 1.24 g/cm3
  • Solubility
  • Melting Point
  • Formula C24H26O7
  • Boiling Point 524.8 °C at 760 mmHg
  • Molecular Weight 426.466
  • Flash Point 225.6 °C
  • Transport Information
  • Appearance
  • Safety 24/25
  • Risk Codes
  • Molecular Structure Molecular Structure of 81740-07-0 (Praeruptorin B)
  • Hazard Symbols
  • Synonyms 2-Butenoicacid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diylester, [9S-[9a(Z),10a(Z)]]-;(+) Pareruptorin B;(+)-Anomalin;(+)-Praeruptorin B;Pd II;Praeruptorin B;Anomalin;[8,8-Dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate;
  • PSA 92.04000
  • LogP 4.39250

Praeruptorin B Specification

The IUPAC name of Praeruptorin B is [8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate. With the CAS registry number 81740-07-0, it is also named as Anomalin. In addition, its molecular formula is C24H26O7 and molecular weight is 426.46.

The other characteristics of Praeruptorin B can be summarized as: (1)ACD/LogP: 5.99; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.99; (4)ACD/LogD (pH 7.4): 5.99; (5)ACD/BCF (pH 5.5): 20961.44; (6)ACD/BCF (pH 7.4): 20961.44; (7)ACD/KOC (pH 5.5): 43137.91; (8)ACD/KOC (pH 7.4): 43137.91; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.13 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 112.54 cm3; (15)Molar Volume: 341.3 cm3; (16)Polarizability: 44.61×10-24cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 225.6 °C; (20)Enthalpy of Vaporization: 79.88 kJ/mol; (21)Boiling Point: 524.8 °C at 760 mmHg; (22)Vapour Pressure: 4.15E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C\3Oc2c1c(OC(C(OC(=O)/C(=C/C)C)C1OC(=O)/C(=C/C)C)(C)C)ccc2/C=C/3
(2)InChI: InChI=1/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+
(3)InChIKey: PNTWXEIQXBRCPS-FNCQTZNRBM
(4)Std. InChI: InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+
(5)Std. InChIKey: PNTWXEIQXBRCPS-FNCQTZNRSA-N

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