Name: rutamarin
SKU: 14882-94-1

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Basic Information

Molecular Structure:
CAS No.:	14882-94-1
Name:	rutamarin
Article Data:	3

Formula:	C₂₁H₂₄O₅
Molecular Weight:	356.419
Synonyms:	7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-, acetate;2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one;5-19-06-00053 (Beilstein Handbook Reference);7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-6-(1,1-DIMETHYLALLYL)-2-(1-HYDROX;2-(1-Acetyloxy-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one;Rutamarin;7H-Furo[3,2-g][1]benzopyran-7-one,2-[1- (acetyloxy)-1-methylethyl]-6-(1,1-dimethyl- 2-propenyl)-2,3-dihydro-;
Density:	1.19g/cm³
Boiling Point:	471.1°Cat760mmHg
Flash Point:	204.9°C
PSA:	65.74000
LogP:	3.90180

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Specification

The Rutamarin, with the CAS registry number 14882-94-1, is also known as 5-19-06-00053 (Beilstein Handbook Reference).It belongs to the product organic matters; Esters.This chemical's molecular formula is C₂₁H₂₄O₅ and molecular weight is 356.41. What's more, Its systematic name is 2-[6-(2-Methyl-3-buten-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl acetate.

Physical properties about Rutamarin are: (1)ACD/LogP: 4.201; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.20; (4)ACD/LogD (pH 7.4): 4.20; (5)ACD/BCF (pH 5.5): 917.76; (6)ACD/BCF (pH 7.4): 917.76; (7)ACD/KOC (pH 5.5): 4595.39; (8)ACD/KOC (pH 7.4): 4595.39; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 96.087 cm³; (14)Molar Volume: 299.304 cm³; (15)Surface Tension: 45 dyne/cm; (16)Density: 1.191 g/cm³; (17)Flash Point: 204.866 °C; (18)Enthalpy of Vaporization: 73.377 kJ/mol; (19)Boiling Point: 471.093 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:O=C/3Oc2cc1OC(Cc1cc2\C=C\3C(\C=C)(C)C)C(OC(=O)C)(C)C;
(2)Std. InChI:InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3;
(3)Std. InChIKey:AWMHMGFGCLBSAY-UHFFFAOYSA-N;