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1-Propanone,3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)-,(+)- (956103-79-0)

Identification
Name:1-Propanone,3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)-,(+)-
Synonyms:CochinchineninC;
CAS:956103-79-0
Molecular Formula: C33H34O7
Molecular Weight: 542.62
InChI: InChI=1/C33H34O7/c1-38-27-14-7-21(8-15-27)28(16-9-23-6-13-26(35)19-32(23)39-2)29-18-24(33(40-3)20-31(29)37)10-17-30(36)22-4-11-25(34)12-5-22/h4-8,11-15,18-20,28,34-35,37H,9-10,16-17H2,1-3H3
Molecular Structure: (C33H34O7) CochinchineninC;
Properties
Flash Point: 767.2 °C at 760 mmHg
Boiling Point: 767.2 °C at 760 mmHg
Density:1.235 g/cm3
Refractive index:1.619
Specification:

The Systematic name of Cochinchinenin C is 3-{4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-2-methoxyphenyl}-1-(4-hydroxyphenyl)propan-1-one. With the CAS registry number 956103-79-0, it is also named as 1-Propanone,3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)-,(+)-. The product's Molecular Formula is C33H34O7 and its Molecular Weight is 542.62. 

The other characteristics of Cochinchinenin C can be summarized as: (1)ACD/LogP: 6.27 ; (2)# of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 6.26 ; (4)ACD/LogD (pH 7.4): 6.18 ; (5)ACD/BCF (pH 5.5): 33911.3 ; (6)ACD/BCF (pH 7.4): 27851.07 ; (7)ACD/KOC (pH 5.5): 60822.64 ; (8)ACD/KOC (pH 7.4): 49953.12 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 15 ; (12)Index of Refraction: 1.619 ; (13)Molar Refractivity: 154.15 cm3 ; (14)Molar Volume: 439.3 cm3 ; (15)Surface Tension: 52.1 dyne/cm ; (16)Density: 1.235 g/cm3 ; (17)Flash Point: 247.5 °C ; (18) Enthalpy of Vaporization: 115.62 kJ/mol ; (19)Boiling Point: 767.2 °C at 760 mmHg ; (20)Vapour Pressure: 2.22E-24 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:COc1ccc(cc1)C(CCc2ccc(cc2OC)O)c3cc(c(cc3O)OC)CCC(=O)c4ccc(cc4)O;
(2)InChI:InChI=1/C33H34O7/c1-38-27-14-7-21(8-15-27)28(16-9-23-6-13-26(35)19-32(23)39-2)29-18-24(33(40-3)20-31(29)37)10-17-30(36)22-4-11-25(34)12-5-22/h4-8,11-15,18-20,28,34-35,37H,9-10,16-17H2,1-3H3;
(3)InChIKey:SLJWKFROLINAGW-UHFFFAOYAN;
(4)Std. InChI:InChI=1S/C33H34O7/c1-38-27-14-7-21(8-15-27)28(16-9-23-6-13-26(35)19-32(23)39-2)29-18-24(33(40-3)20-31(29)37)10-17-30(36)22-4-11-25(34)12-5-22/h4-8,11-15,18-20,28,34-35,37H,9-10,16-17H2,1-3H3;
(5)Std. InChIKey:SLJWKFROLINAGW-UHFFFAOYSA-N.

Flash Point: 767.2 °C at 760 mmHg
Safety Data
 

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