CAS No.487-41-2,β-D-Glucopyranoside,4-[(1S,3αR,4R,6αR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	487-41-2
Name:	β-D-Glucopyranoside,4-[(1S,3αR,4R,6αR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl
Article Data:	2
Cas Database

Formula:	C₂₇H₃₄O₁₁
Molecular Weight:	534.56
Synonyms:	Phillyrin(8CI);Phyllyrin (6CI);b-D-Glucopyranoside,4-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl,[1S-(1a,3aa,4b,6aa)]-;Phillyroside;
EINECS:	N/A
Density:	1.361 g/cm³
Melting Point:	approximate 157℃
Boiling Point:	730.4 °C at 760 mmHg
Flash Point:	395.5 °C
Solubility:	N/A
Appearance:	N/A
Hazard Symbols:	N/A
Risk Codes:	N/A
Safety:	24/25
Transport Information:	N/A
PSA:	145.53000
LogP:	0.96630

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Specification

The Phillyrin, with the CAS registry number 487-41-2, is also known as β-D-glucopyranoside, 4-[(1S,3αR,4R,6αR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C₂₇H₃₄O₁₁ and molecular weight is 534.55. Its IUPAC name is called (2S,3R,4S,5S,6R)-2-[4-[(3R,3αR,6S,6αR)-3-(3,4-dimethoxyphenyl)-1,3,3α,4,6,6α-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Physical properties of Phillyrin: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.19; (8)ACD/KOC (pH 7.4): 26.19; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 133.56 cm³; (14)Molar Volume: 392.4 cm³; (15)Surface Tension: 54.1 dyne/cm; (16)Density: 1.361 g/cm³; (17)Flash Point: 395.5 °C; (18)Enthalpy of Vaporization: 111.91 kJ/mol; (19)Boiling Point: 730.4 °C at 760 mmHg; (20)Vapour Pressure: 2.14E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC
(2)Isomeric SMILES: COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@
H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC
(3)InChI: InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1
(4)InChIKey: KFFCKOBAHMGTMW-LGQRSHAYSA-N