Lasofoxifene 2-Oxide , CAS No.366017-88-1

CAS: 366017-88-1 Cat. No.: L1237105 分子式: C₂₈H₂₉NO₃ 分子量: 427.53 PubChem CID: 10296135

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: C1CC(=O)N(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
• IUPAC Name: 1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-2-one
• InChIKey: YBFAWBLHDMBREC-NAKRPHOHSA-N
• INCHI: 1S/C28H29NO3/c30-23-11-15-26-22(19-23)10-14-25(20-5-2-1-3-6-20)28(26)21-8-12-24(13-9-21)32-18-17-29-16-4-7-27(29)31/h1-3,5-6,8-9,11-13,15,19,25,28,30H,4,7,10,14,16-18H2/t25-,28+/m1/s1
• 異性体SMILES: C1CC(=O)N(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
• PubChem CID: 10296135
• 分子量: 427.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Stilbenes Tetralins Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Stilbene - Tetralin - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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

化学的性質と物理的性質

• 分子量: 427.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 427.215 Da
• Monoisotopic Mass: 427.215 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 610.000
• 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