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82534-75-6

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Basic Information
CAS No.: 82534-75-6
Name: (3R,12aR)-3,6α,9β-Trimethyl-3β,12α-epoxy-3,4,5,5aα,6,7,8,8aα,9,10-decahydro-10α-ethoxypyrano[4,3-j]-1,2-benzodioxepin
Article Data: 8
Molecular Structure:
Molecular Structure of 82534-75-6 ((3R,12aR)-3,6α,9β-Trimethyl-3β,12α-epoxy-3,4,5,5aα,6,7,8,8aα,9,10-decahydro-10α-ethoxypyrano[4,3-j]-1,2-benzodioxepin)
Formula: C17H28O5
Molecular Weight: 312.406
Synonyms: (5aS,6R,8aS,9R,10R,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene;
Density: 1.16 g/cm3
Boiling Point: 372.4 °C at 760 mmHg
Flash Point: 146 °C
PSA: 46.15000
LogP: 3.23090
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Specification

The CAS registry number of 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)- is 82534-75-6. The systematic name is (3R,5aS,6R,8aS,9R,10R,12R,12aR)-10-ethoxy-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene. In addition, the molecular formula is C17H28O5 and the molecular weight is 312.40. What's more, it should be stored in a cool and dry place.

Physical properties about 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)- are: (1)ACD/LogP: 3.60; (2)ACD/LogD (pH 5.5): 3.6; (3)ACD/LogD (pH 7.4): 3.6; (4)ACD/BCF (pH 5.5): 320.07; (5)ACD/BCF (pH 7.4): 320.07; (6)ACD/KOC (pH 5.5): 2162; (7)ACD/KOC (pH 7.4): 2162; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 46.15 Å2; (11)Index of Refraction: 1.516; (12)Molar Refractivity: 81.17 cm3; (13)Molar Volume: 268.7 cm3; (14)Polarizability: 32.18 ×10-24cm3; (15)Surface Tension: 39.7 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 146 °C; (18)Enthalpy of Vaporization: 59.52 kJ/mol; (19)Boiling Point: 372.4 °C at 760 mmHg; (20)Vapour Pressure: 2.06E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1[C@@H](OCC)[C@@H]([C@@H]4CC[C@@H](C)[C@H]3[C@@]42OO[C@](O[C@@H]12)(C)CC3)C
(2)InChI: InChI=1/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16-,17-/m1/s1
(3)InChIKey: NLYNIRQVMRLPIQ-LTLPSTFDBH