CAS No.82508-36-9,Demethoxydeacetoxypseudolaric acid B Suppliers

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Basic Information

Molecular Structure:
CAS No.:	82508-36-9
Name:	Demethoxydeacetoxypseudolaric acid B

Formula:	C₂₀H₂₄O₇
Molecular Weight:	376.4
Synonyms:	(3R,4R,4aS,9aR)-3-[(1E,3E)-4-Carboxypenta-1,3-dien-1-yl]-4a-hydroxy-3-methyl-1-oxo-3,4,4a,5,6,9-hexahydro-4,9a-ethanocyclohepta[c]pyran-7(1H)-carboxylic acid;1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-4a-hydroxy-3-methyl-1-oxo-, (3R,4R,4aS,9aR)-;Psdudolaric acid B derivative;
Density:	1.38 g/cm³
Boiling Point:	665.9 °C at 760 mmHg
Flash Point:	238.2 °C
PSA:	121.13000
LogP:	2.21140

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Specification

The Demethoxydeacetoxypseudolaric acid B, with the CAS registry number 82508-36-9, is also known as 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-4a-hydroxy-3-methyl-1-oxo-, (3R,4R,4aS,9aR)-. This chemical's molecular formula is C₂₀H₂₄O₇ and molecular weight is 376.4. What's more, its systematic name is (3R,4R,4aS,9aR)-3-[(1E,3E)-4-carboxypenta-1,3-dien-1-yl]-4a-hydroxy-3-methyl-1-oxo-3,4,4a,5,6,9-hexahydro-4,9a-ethanocyclohepta[c]pyran-7(1H)-carboxylic acid.

Physical properties of Demethoxydeacetoxypseudolaric acid B are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.54; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 88.13 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 94.49 cm³; (15)Molar Volume: 271.5 cm³; (16)Polarizability: 37.46×10^-24cm³; (17)Surface Tension: 65.2 dyne/cm; (18)Density: 1.38 g/cm³; (19)Flash Point: 238.2 °C; (20)Enthalpy of Vaporization: 112.07 kJ/mol; (21)Boiling Point: 665.9 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1O[C@](\C=C\C=C(\C(=O)O)C)([C@H]3[C@@]2(O)CCC(=C/C[C@@]12CC3)\C(=O)O)C
(2)InChI: InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1
(3)InChIKey: QPFFEVMIQIJTGZ-XYWPTNBISA-N