2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one,3-(b-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-,(3S)- (80681-44-3)

The Sec-O-Glucosylhamaudol with the CAS number 80681-44-3 is also called 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one,3-(b-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-,(3S)-. The IUPAC name is (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one. Its molecular formula is C₂₁H₂₆O₁₀.

The properties of the Sec-O-Glucosylhamaudol are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 155.14 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 104.371 cm³; (15)Molar Volume: 282.392 cm³; (16)Polarizability: 41.376×10^-24cm³; (17)Surface Tension: 81.53 dyne/cm; (18)Enthalpy of Vaporization: 104.471 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C(/Oc4c1c(O)c3c(OC([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3)(C)C)c4)C
(2)InChI: InChI=1/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1
(3)InChIKey: QVUPQEXKTXSMKX-JJDILSOYBQ