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108031-79-4

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Basic Information
CAS No.: 108031-79-4
Name: (-)-NOE'S REAGENT
Molecular Structure:
Molecular Structure of 108031-79-4 ((-)-NOE'S REAGENT)
Formula: C24H38O3
Molecular Weight: 374.564
Synonyms: 4,7-methanobenzofuran, 2,2'-oxybis[octahydro-7,8,8-trimethyl-, (2S,3aR,4S,7S,7aR,2'S,3'aR,4'S,7'S,7'aR)-;(-)-Noe-lactol dimer;(2S,3aR,4S,7S,7aR,2'S,3a'R,4'S,7'S,7a'R)-2,2'-Oxybis(7,8,8-trimethyloctahydro-4,7-methano-1-benzofuran;(-)-Noe's reagent;
Density: 1.12 g/cm3
Melting Point: 150-154 °C(lit.)
Boiling Point: 435.9 °C at 760 mmHg
Flash Point: 148.7 °C
Hazard Symbols: F
Safety: 22-24/25
PSA: 27.69000
LogP: 5.37760
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Specification

The Bis[(2S,3aR,4S,7aR)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] Ether, with the CAS registry number 108031-79-4, is also known as (−)-Noe's reagent. It belongs to the product categories of Resolution of Alcohols & Thiols; Optical Resolution; Synthetic Organic Chemistry. This chemical's molecular formula is C24H38O3 and molecular weight is 374.56. What's more, its systematic name is (2S,3aR,4S,7S,7aR,2'S,3a'R,4'S,7'S,7a'R)-2,2'-oxybis(7,8,8-trimethyloctahydro-4,7-methano-1-benzofuran). It should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides. Its storage temperature is 2 - 8°C. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.

Physical properties of Bis[(2S,3aR,4S,7aR)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] Ether are: (1)ACD/LogP: 5.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.4; (4)ACD/BCF (pH 5.5): 7462.12; (5)ACD/KOC (pH 5.5): 20596.13; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 27.69 Å2; (10)Index of Refraction: 1.546; (11)Molar Refractivity: 105.99 cm3; (12)Molar Volume: 334.4 cm3; (13)Surface Tension: 40.6 dyne/cm; (14)Density: 1.12 g/cm3; (15)Flash Point: 148.7 °C; (16)Enthalpy of Vaporization: 66.55 kJ/mol; (17)Boiling Point: 435.9 °C at 760 mmHg; (18)Vapour Pressure: 2.16E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC6(C)[C@H]1CC[C@]6(C)[C@@H]2O[C@H](C[C@H]12)O[C@H]3C[C@@H]4[C@@H]5CC[C@](C)([C@@H]4O3)C5(C)C
(2)InChI: InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m1/s1
(3)InChIKey: VUDXCBLBKXFCNA-FEFNCVQLSA-N