(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-2-naphthalenyl-5-oxide-diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin - ≥98% , CAS No.1791419-42-5

CAS: 1791419-42-5 Cat. No.: T670123 Molecular Weight: 566.6 PubChem CID: 53306660

GRADE & PURITY ≥98%

Synonyms

(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-2-naphthalenyl-5-oxide-diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin | (11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-2-naphthalenyl-5-oxide-diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin | (11aR)-10,11,12

Storage

Room temperature

Specifications

Synonyms

(11aR)-10, 11, 12, 13-Tetrahydro-5-hydroxy-3, 7-di-2-naphthalenyl-5-oxide-diindeno[7, 1-de:1', 7'-fg][1, 3, 2]dioxaphosphocin | (11aS)-10, 11, 12, 13-Tetrahydro-5-hydroxy-3, 7-di-2-naphthalenyl-5-oxide-diindeno[7, 1-de:1', 7'-fg][1, 3, 2]dioxaphosphocin | (11aR)-10, 11, 12

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 9.3

Names and Identifiers

• Canonical Smiles: C1CC23CCC4=C2C(=C(C=C4)C5=CC6=CC=CC=C6C=C5)OP(=O)(OC7=C(C=CC1=C37)C8=CC9=CC=CC=C9C=C8)O
• IUPAC Name: 12-hydroxy-1,10-dinaphthalen-2-yl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
• InChIKey: WKLKIYOIIMLVMH-UHFFFAOYSA-N
• INCHI: 1S/C37H27O4P/c38-42(39)40-35-31(29-11-9-23-5-1-3-7-27(23)21-29)15-13-25-17-19-37(33(25)35)20-18-26-14-16-32(36(41-42)34(26)37)30-12-10-24-6-2-4-8-28(24)22-30/h1-16,21-22H,17-20H2,(H,38,39)
• Isomeric SMILES: C1CC23CCC4=C2C(=C(C=C4)C5=CC6=CC=CC=C6C=C5)OP(=O)(OC7=C(C=CC1=C37)C8=CC9=CC=CC=C9C=C8)O
• PubChem CID: 53306660
• Molecular Weight: 566.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphodiesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphodiesters
• Alternative Parents: Naphthalenes Indanes Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl phosphodiester - Naphthalene - Indane - Benzenoid - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.
• 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: 566.600 g/mol
• XLogP3: 9.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 566.165 Da
• Monoisotopic Mass: 566.165 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 982.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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