Name: licarin B
SKU: 51020-87-2

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Basic Information

Molecular Structure:
CAS No.:	51020-87-2
Name:	licarin B
Article Data:	2

Formula:	C₂₀H₂₀O₄
Molecular Weight:	324.376
Synonyms:	1,3-Benzodioxole,5-[(2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl]-(9CI);(-)-Licarin-B;Licarin B;NSC 370990;
EINECS:	2017-001-1
Density:	1.201 g/cm³
Boiling Point:	428.5 °C at 760 mmHg
Flash Point:	131.4 °C
PSA:	36.92000
LogP:	4.69420

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Specification

The Licarin B, with the CAS registry number 51020-87-2, is also known as 5-((2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl)-1,3-benzodioxole. This chemical's molecular formula is C₂₀H₂₀O₄ and molecular weight is 324.37. Its IUPAC name is called 5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole.

Physical properties of Licarin B: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.08; (5)ACD/BCF (pH 5.5): 4280.78; (6)ACD/BCF (pH 7.4): 4280.78; (7)ACD/KOC (pH 5.5): 13836.84; (8)ACD/KOC (pH 7.4): 13836.84; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.607; (13)Molar Refractivity: 93.3 cm³; (14)Molar Volume: 269.8 cm³; (15)Surface Tension: 46.7 dyne/cm; (16)Density: 1.201 g/cm³; (17)Flash Point: 131.4 °C; (18)Enthalpy of Vaporization: 65.72 kJ/mol; (19)Boiling Point: 428.5 °C at 760 mmHg; (20)Vapour Pressure: 3.78E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
(2)Isomeric SMILES: C/C=C/C1=CC2=C(C(=C1)OC)OC([C@H]2C)C3=CC4=C(C=C3)OCO4
(3)InChI: InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19?/m0/s1
(4)InChIKey: DMMQXURQRMNSBM-SWDBHPRBSA-N