lithospermic acid

Molecular Structure of Lithospermic acid (CAS No.28831-65-4):

Molecular Formula: C₂₇H₂₂O₁₂
Molecular Weight: 538.4564 
IUPAC Name: (2S,3S)-2-(3,4-Dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 
CAS No: 28831-65-4
H bond acceptors: 12
H bond donors: 7
Freely Rotating Bonds: 14
Polar Surface Area: 134.28 Å²
Index of Refraction: 1.745
Molar Refractivity: 132.95 cm³
Molar Volume: 327.8 cm³
Surface Tension: 96.1 dyne/cm
Density: 1.642 g/cm³
Flash Point: 291.3 °C
Enthalpy of Vaporization: 131.35 kJ/mol
Boiling Point: 862.6 °C at 760 mmHg
Vapour Pressure: 9.83E-32 mmHg at 25°
InChI: InChI=1/C₂₇H₂₂O₁₂/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
InChIKey: UJZQBMQZMKFSRV-RGKBJLTCBQ
Std. InChI: InChI=1S/C₂₇H₂₂O₁₂/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
Std. InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N

   Lithospermic acid (CAS No.28831-65-4), its synonyms are 4-(3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid ; (2S,3S)-4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid ; 3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy- ; 4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid .