CAS No.23180-65-6,COLUMBIANETIN ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	23180-65-6
Name:	COLUMBIANETIN ACETATE
Article Data:	3

Formula:	C₁₆H₁₆O₅
Molecular Weight:	288.3
Synonyms:	2H-Furo[2,3-h]-1-benzopyran-2-one,8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, acetate (8CI);2H-Furo[2,3-h]-1-benzopyran-2-one,8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (S)-;8(S)-O-Acetyl-8,9-dihydrooroselol;Columbianetin acetate;Libanoridin;O-Acetylcolumbianetin;
Density:	1.29 g/cm³
Boiling Point:	437.7 °C at 760 mmHg
Flash Point:	195 °C
PSA:	65.74000
LogP:	2.43820

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Specification

The IUPAC name of Columbianetin acetate is 2-[(8S)-2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate. With the CAS registry number 23180-65-6, it is also named as O-Acetylcolumbianetin. In addition, its molecular formula is C₁₆H₁₆O₅ and molecular weight is 288.29.

The other characteristics of Columbianetin acetate can be summarized as: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.71; (6)ACD/BCF (pH 7.4): 30.71; (7)ACD/KOC (pH 5.5): 403.8; (8)ACD/KOC (pH 7.4): 403.8; (9)H bond acceptors: 5; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 73.53 cm³; (15)Molar Volume: 223.4 cm³; (16)Polarizability: 29.15×10^-24cm³; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.29 g/cm³; (19)Flash Point: 195 °C; (20)Enthalpy of Vaporization: 69.44 kJ/mol; (21)Boiling Point: 437.7 °C at 760 mmHg; (22)Vapour Pressure: 7.31E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\2Oc3c1c(O[C@@H](C1)C(OC(=O)C)(C)C)ccc3/C=C/2
(2)InChI:InChI=1/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
(3)InChIKey:IQTTZQQJJBEAIM-ZDUSSCGKBU
(4)Std. InChI:InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
(5)Std. InChIKey:IQTTZQQJJBEAIM-ZDUSSCGKSA-N