CAS No.78824-30-3,garcinol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78824-30-3
Name:	garcinol
Article Data:	1

Formula:	C₃₈H₅₀O₆
Molecular Weight:	602.811
Synonyms:	Bicyclo[3.3.1]non-3-ene-2,9-dione,3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-,(1R,5R,7R)- (9CI);Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-,[1R-[1a,5a,5(S*),7b]]-;
EINECS:	200-258-5
Density:	1.114 g/cm³
Melting Point:	132 °C
Boiling Point:	710.763 °C at 760 mmHg
Flash Point:	397.609 °C
PSA:	111.90000
LogP:	8.91460

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Specification

The CAS registry number of Bicyclo[3.3.1]non-3-ene-2,9-dione,3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(1R,5R,7R)- is 78824-30-3. In addition, the molecular formula is C₃₈H₅₀O₆ and the molecular weight is 602.36. Its systematic name is (1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione. What's more, it should be stored in sealed container, and put them in a cool and dry place.

Physical properties about Bicyclo[3.3.1]non-3-ene-2,9-dione,3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(1R,5R,7R)- are: (1)ACD/LogP: 10.45; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 194795; (7)ACD/KOC (pH 5.5): 2876780; (8)ACD/KOC (pH 7.4): 29121; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 111.9 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 175.606 cm³; (15)Molar Volume: 541.083 cm³; (16)Polarizability: 69.616 ×10^-24cm³; (17)Surface Tension: 43.779 dyne/cm; (18)Density: 1.114 g/cm³; (19)Flash Point: 397.609 °C; (20)Enthalpy of Vaporization: 109.123 kJ/mol; (21)Boiling Point: 710.763 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1O)C(=O)C/2=C(\O)[C@]3(C[C@@H](C\C=C(/C)C)[C@@](C)(C)[C@@](C\C=C(/C)C)(C\2=O)C3=O)C[C@H](C\C=C(/C)C)C(\C)=C
(2)Std. InChI: InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1
(3)Std. InChIKey: QDKLRKZQSOQWJQ-SMDXAGPFSA-N