Bis[(2S,3aR,4S,7aR)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] Ether [for Optical Resolution] - ≥98%(HPLC) , CAS No.108031-79-4

CAS: 108031-79-4 Cat. No.: B152105 Molecular Weight: 374.57

GRADE & PURITY ≥98%(HPLC)

Synonyms

(−)-MBF-OH dimer，(−)-Noe’s reagent，(2S，3aR，eS，7aR)-Octahydro-7，8，8-trimethyl-4，7-methanobenzofuran-2-yl ether，Bis[(2S，3aR，4S，7aR)octahydro-7，8，8-trimethyl-4，7-methanobenzofuran-2-yl] ether

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(−)-MBF-OH dimer，(−)-Noe’s reagent，(2S，3aR，eS，7aR)-Octahydro-7，8，8-trimethyl-4，7-methanobenzofuran-2-yl ether，Bis[(2S，3aR，4S，7aR)octahydro-7，8，8-trimethyl-4，7-methanobenzofuran-2-yl] ether

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1(C2CCC1(C3C2CC(O3)OC4CC5C6CCC(C5O4)(C6(C)C)C)C)C
• IUPAC Name: (1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-[[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]-3-oxatricyclo[5.2.1.02,6]decane
• InChIKey: VUDXCBLBKXFCNA-FEFNCVQLSA-N
• 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
• Isomeric SMILES: C[C@]12CC[C@H](C1(C)C)[C@@H]3[C@H]2O[C@H](C3)O[C@H]4C[C@@H]5[C@@H]6CC[C@]([C@@H]5O4)(C6(C)C)C
• WGK Germany: 3
• Molecular Weight: 374.57
• Reaxy-Rn: 38206185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38206185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Oxolanes Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Bornane monoterpenoid - Oxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: -202.5° (C=2,THF)
• Melt Point(°C): 151 °C
• Molecular Weight: 374.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 374.282 Da
• Monoisotopic Mass: 374.282 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1