Product Name

  • Name

    Carlinoside

  • EINECS
  • CAS No. 59952-97-5
  • Density 1.825 g/cm3
  • Solubility
  • Melting Point
  • Formula C26H28O15
  • Boiling Point 978.2 °C at 760 mmHg
  • Molecular Weight 580.4915
  • Flash Point 327.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 59952-97-5 (Carlinoside)
  • Hazard Symbols
  • Synonyms 4H-1-Benzopyran-4-one,8-R-Larabinopyranosyl- 2-(3,4-dihydroxyphenyl)-6- a-D-glucopyranosyl-5,7-dihydroxy-;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one;4H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3,4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5,7-dihydroxy-;
  • PSA 280.43000
  • LogP -2.38490

Carlinoside Specification

The Carlinoside, with the CAS registry number 59952-97-5, is also known as 4H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3, 4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5, 7-dihydroxy-. This chemical's molecular formula is C26H28O15 and molecular weight is 580.4915. What's more, its IUPAC name is 2-(3, 4-Dihydroxyphenyl)-5, 7-dihydroxy-6-[(2S, 3R, 4R, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S, 3R, 4S, 5S)-3, 4, 5-trihydroxyoxan-2-yl]chromen-4-one.

Physical properties about Carlinoside are: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): -2.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.32; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 15; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 146.29 Å2; (13)Index of Refraction: 1.778; (14)Molar Refractivity: 133.21 cm3; (15)Molar Volume: 317.9 cm3; (16)Polarizability: 52.81×10-24 cm3; (17)Surface Tension: 121.7 dyne/cm; (18)Density: 1.825 g/cm3; (19)Flash Point: 327.5 °C; (20)Enthalpy of Vaporization: 149.34 kJ/mol; (21)Boiling Point: 978.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\2c3c(O)c(c(O)c(c3O/C(c1ccc(O)c(O)c1)=C/2)[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
(2) InChI: InChI=1/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
(3) InChIKey: XBGYTZHKGMCEGE-VYUBKLCTBT

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