Molecule structure of Monotropein (CAS NO.5945-50-6):

IUPAC Name: (1S,4aS,7R,7aS)-7-Hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid 
Molecular Weight: 390.33928 g/mol
Molecular Formula: C₁₆H₂₂O₁₁ 
Density: 1.73 g/cm³ 
Boiling Point: 717.6 °C at 760 mmHg 
Flash Point: 262 °C
Index of Refraction: 1.685
Molar Refractivity: 85.51 cm³
Molar Volume: 224.8 cm³
Surface Tension: 104.7 dyne/cm
Enthalpy of Vaporization: 119.8 kJ/mol
Vapour Pressure: 8.68E-24 mmHg at 25 °C
XLogP3-AA: -3.1
H-Bond Donor: 7
H-Bond Acceptor: 11
Rotatable Bond Count: 5
Exact Mass: 390.116212
MonoIsotopic Mass: 390.116212
Topological Polar Surface Area: 186
Heavy Atom Count: 27
Canonical SMILES: C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O
Isomeric SMILES: C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H]O3)CO)O)O)O)C(=O)O)(CO)O
InChI: InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
InChIKey: HPWWQPXTUDMRBI-NJPMDSMTSA-N
Product Categories of Monotropein (CAS NO.5945-50-6): Miscellaneous Natural Products

 Monotropein (CAS NO.5945-50-6) is also named as Monotropeine ; NSC 291303 ; NSC 88926 ; Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7beta,7aalpha))- (9CI) ; Monotropein (8CI) .