CAS No.40433-82-7,Pinusolidic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40433-82-7
Name:	Pinusolidic acid
Article Data:	1

Formula:	C₂₀H₂₈O₄
Molecular Weight:	332.4339
Synonyms:	1-Naphthalenecarboxylic acid, 5-[2-(2, 5-dihydro-2-oxo-3-furanyl)- ethyl]decahydro-1, 4α-dimethyl-6-methylene-, (1S, 4αR, 5S, 8αR)-;Pinosolide acid;
Density:	1.151 g/cm³
Boiling Point:	507.306 °C at 760 mmHg
Flash Point:	177.303 °C
PSA:	63.60000
LogP:	4.11330

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Specification

The Pinusolidic acid, has the CAS registry number of 40433-82-7. This chemical's molecular formula is C₂₀H₂₈O₄. What's more, its systematic name is (1S, 4αR, 8αR)-1, 4α-dimethyl-6-methylidene-5-[2-(2-oxo-2, 5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylic acid.

Physical properties about Pinusolidic acid are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 92; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 493; (8)ACD/KOC (pH 7.4): 8; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 91.229 cm³; (15)Molar Volume: 288.889 cm³; (16)Polarizability: 36.166×10^-24 cm³; (17)Surface Tension: 44.994 dyne/cm; (18)Density: 1.151 g/cm³; (19)Flash Point: 177.303 °C; (20)Enthalpy of Vaporization: 85.09 kJ/mol; (21)Boiling Point: 507.306 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3OC\C=C3\CCC1C(=C)CC[C@H]2[C@](C)(CCC[C@]12C)C(O)=O
(2) InChI: InChI=1/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15?,16-,19-,20+/m1/s1
(3) InChIKey: FHQSDRHZGCMBKG-KERRNGMLBT