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2(1H)-Azulenone, 7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-,(1S,3aS,4R,7R,8aR)- (126054-77-1)

Identification
Name:2(1H)-Azulenone, 7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-,(1S,3aS,4R,7R,8aR)-
Synonyms:2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-,[1S-(1a,3ab,4a,7b,8aa)]-;Atractyloside A;(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one;
CAS:126054-77-1
Molecular Formula: C21H36O10
Molecular Weight: 448.50
InChI: InChI=1/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
Molecular Structure: (C21H36O10) 2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)...
Properties
Density:1.42
Refractive index:1.6
Specification:

The Atractyloside A, with the CAS registry number 126054-77-1, has the systematic name of (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one. And the molecular formula of the chemical is C21H36O10.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 12; (9)Polar Surface Area: 177.14 Å2; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 107.348 cm3; (12)Molar Volume: 313.808 cm3; (13)Polarizability: 42.556×10-24cm3; (14)Surface Tension: 73.966 dyne/cm; (15)Density: 1.429 g/cm3; (16)Flash Point: 234.092 °C; (17)Enthalpy of Vaporization: 114.865 kJ/mol; (18)Boiling Point: 684.778 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(2)InChI: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(3)InChIKey: QNBLVYVBWDIWDM-BSLJOXIBBN

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