Basic information
- Name:
2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-,(3R,4R)-
- Superlist Name:
- Arctiin
- CAS No.:
20362-31-6
- Molecular Structure:
![Molecular Structure of 20362-31-6 (2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-,(3R,4R)-)](http://www.lookchem.com/300w/2010/0619/20362-31-6.jpg)
- Formula:
- C27H34O11
- Molecular Weight:
- 534.55
- Synonyms:
- 2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-,(3R-trans)-;Arctiin (7CI,8CI);Arctigenin-4-glucoside;NSC 315527;
- Density:
- 1.363 g/cm3
- Boiling Point:
- 756.4 °C at 760 mmHg
- Flash Point:
- 250.1 °C
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Specification
The 2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-,(3R,4R)-, with CAS registry number 20362-31-6, belongs to the following product categories: (1)Miscellaneous Natural Products; (2)Natural Plant Extract. It has the systematic name of 4-{[(3R,4R)-4-(3,4-dimethoxybenzyl)-2-oxotetrahydrofuran-3-yl]methyl}-2-methoxyphenyl beta-D-glucopyranoside. And the chemical formula of this chemical is C27H34O11.
Physical properties of 2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-,(3R,4R)-: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.97; (8)ACD/KOC (pH 7.4): 31.97; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 109.37 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 134.25 cm3; (15)Molar Volume: 391.9 cm3; (16)Polarizability: 53.22×10-24cm3; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.363 g/cm3; (19)Flash Point: 250.1 °C; (20)Enthalpy of Vaporization: 115.64 kJ/mol; (21)Boiling Point: 756.4 °C at 760 mmHg; (22)Vapour Pressure: 4.79E-24 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC[C@H](Cc1ccc(OC)c(OC)c1)[C@H]2Cc4ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c(OC)c4
(2)InChI: InChI=1/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
(3)InChIKey: XOJVHLIYNSOZOO-SWOBOCGEBY
(4)Std. InChI: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
(5)Std. InChIKey: XOJVHLIYNSOZOO-SWOBOCGESA-N
