(3aS,3a''S,8aR,8a''R)-2,2''-(1,3-Bis(3,5-di-t-butylphenyl)propane-2,2-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole) (S,R)-BDTBIn-SaBOX - ≥95% , CAS No.1435467-29-0

CAS: 1435467-29-0 Cat. No.: B281541 Molecular Weight: 735.05 EC Number: 815-230-4 PubChem CID: 71739082

GRADE & PURITY ≥95%

Synonyms

SCHEMBL22828134 | (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole | E76937 | 1435467-29-0 | MFCD27978391 | AMY25569 | (3aS,3a'S,8aR,8a'R)-2,2'

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL22828134 | (3aR, 8bS)-2-[2-[(3aR, 8bS)-4, 8b-dihydro-3aH-indeno[1, 2-d][1, 3]oxazol-2-yl]-1, 3-bis(3, 5-ditert-butylphenyl)propan-2-yl]-4, 8b-dihydro-3aH-indeno[1, 2-d][1, 3]oxazole | E76937 | 1435467-29-0 | MFCD27978391 | AMY25569 | (3aS, 3a'S, 8aR, 8a'R)-2, 2'

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772216
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1)CC(CC2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)(C3=NC4C(O3)CC5=CC=CC=C45)C6=NC7C(O6)CC8=CC=CC=C78)C(C)(C)C
• IUPAC Name: (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
• InChIKey: WVVLVBHMBBXGQX-QHQGJXSCSA-N
• INCHI: 1S/C51H62N2O2/c1-47(2,3)35-21-31(22-36(27-35)48(4,5)6)29-51(45-52-43-39-19-15-13-17-33(39)25-41(43)54-45,46-53-44-40-20-16-14-18-34(40)26-42(44)55-46)30-32-23-37(49(7,8)9)28-38(24-32)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1)CC(CC2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)(C3=N[C@@H]4[C@H](O3)CC5=CC=CC=C45)C6=N[C@@H]7[C@H](O6)CC8=CC=CC=C78)C(C)(C)C
• PubChem CID: 71739082
• Molecular Weight: 735.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Phenylpropanes Indanes Oxazolines Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Indane - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Oxazoline - Imido ester - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

• Molecular Weight: 735.000 g/mol
• XLogP3: 13.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 734.481 Da
• Monoisotopic Mass: 734.481 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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