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8-O-acetyl shanzhiside methyl ester(CAS No. 57420-46-9)

8-O-acetyl shanzhiside methyl ester C19H28O12 (cas 57420-46-9) Molecular Structure

57420-46-9 Structure

Identification and Related Records

【Name】
8-O-acetyl shanzhiside methyl ester
【Iupac name】
methyl
(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,
7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
【CAS Registry number】
57420-46-9
【Synonyms】
Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(a-Dglucopyranosyloxy)- 1,4a,5,6,7,7a-hexahydro-5- hydroxy-7-methyl-,methyl ester,(1S,4aS,5R,7S,7aS)-
Umbroside
【Molecular Formula】
C19H28O12 (Products with the same molecular formula)
【Molecular Weight】
448.42
【Inchi】
InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
【Canonical SMILES】
CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
【Isomers smiles】
CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]
([C@@H]([C@H](O3)CO)O)O)O)O)C

Chemical and Physical Properties

【Density】
1.52
【Boiling Point】
634.2 °C at 760 mmHg
【Flash Point】
220 °C
【Computed Properties】
Molecular Weight:448.41842 [g/mol]
Molecular Formula:C19H28O12
XLogP3-AA:-2
H-Bond Donor:5
H-Bond Acceptor:12
Rotatable Bond Count:7
Exact Mass:448.158076
MonoIsotopic Mass:448.158076
Topological Polar Surface Area:181
Heavy Atom Count:31
Formal Charge:0
Complexity:725
Isotope Atom Count:0
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:10
Feature 3D Donor Count:5
Feature 3D Ring Count:3
Effective Rotor Count:9.2
Conformer Sampling RMSD:1
CID Conformer Count:86

Safety and Handling

【Specification】

The 8-O-Acetylshanzhiside methyl ester with the CAS number 57420-46-9 is also called Barlerin. The systematic name is methyl (1S,4aS,5R,7S,7aS)-7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. Its molecular formula is C19H28O12.

The properties of the 8-O-Acetylshanzhiside methyl ester are: (1)ACD/LogP: -2.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -2.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 126.44 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 99.99 cm3; (15)Molar Volume: 294.8 cm3; (16)Polarizability: 39.64×10-24cm3; (17)Surface Tension: 72.9 dyne/cm; (18)Enthalpy of Vaporization: 107.42 kJ/mol; (19)Vapour Pressure: 9.42×10-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@]2(C)C[C@@H](O)[C@@H]3C(/C(=O)OC)=C\O[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]23)C
(2)InChI: InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
(3)InChIKey: ARFRZOLTIRQFCI-NGQYDJQZBC

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