(Ra,S,S)-SpiroBOX - ≥97% , CAS No.890090-21-8

CAS: 890090-21-8 Cat. No.: R281646 Molecular Weight: 510.62 EC Number: 811-446-8 PubChem CID: 16655517

GRADE & PURITY ≥97%

Synonyms

(4S)-4-phenyl-2-[4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole | (4S,4'S)-2,2'-(2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diyl)bis(4-phenyl-4,5-dihydro-1,3-oxazole) | (Ra,S,S)-SpiroBOX |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(4S)-4-phenyl-2-[4'-[(4S)-4-phenyl-4, 5-dihydro-1, 3-oxazol-2-yl]-3, 3'-spirobi[1, 2-dihydroindene]-4-yl]-4, 5-dihydro-1, 3-oxazole | (4S, 4'S)-2, 2'-(2, 2', 3, 3'-Tetrahydro-1, 1'-spirobi[indene]-7, 7'-diyl)bis(4-phenyl-4, 5-dihydro-1, 3-oxazole) | (Ra, S, S)-SpiroBOX |

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2(CCC3=C2C(=CC=C3)C4=NC(CO4)C5=CC=CC=C5)C6=C1C=CC=C6C7=NC(CO7)C8=CC=CC=C8
• IUPAC Name: (4S)-4-phenyl-2-[4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: OUEHZICAZAUZFM-NYHVVPQYSA-N
• INCHI: 1S/C35H30N2O2/c1-3-9-23(10-4-1)29-21-38-33(36-29)27-15-7-13-25-17-19-35(31(25)27)20-18-26-14-8-16-28(32(26)35)34-37-30(22-39-34)24-11-5-2-6-12-24/h1-16,29-30H,17-22H2/t29-,30-,35?/m1/s1
• Isomeric SMILES: C1CC2(CCC3=C2C(=CC=C3)C4=N[C@H](CO4)C5=CC=CC=C5)C6=C1C=CC=C6C7=N[C@H](CO7)C8=CC=CC=C8
• PubChem CID: 16655517
• Molecular Weight: 510.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Benzene and substituted derivatives Oxazolines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Monocyclic benzene moiety - Oxazoline - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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

• Sensitivity: moisture sensitive
• Boil Point(°C): 712.1±60.0 °C
• Molecular Weight: 510.600 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 510.231 Da
• Monoisotopic Mass: 510.231 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 870.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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