(11bS)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-4-oxide-dinaphtho[2,1-d:1'',2''-f][1,3,2]dioxaphosphepin - ≥98% , CAS No.1193697-61-8

CAS: 1193697-61-8 Cat. No.: O282007 Molecular Weight: 356.36

GRADE & PURITY ≥98%

Synonyms

A892578 | (11bR)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin | (S)-4-Hydroxy-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine4-oxide | MFCD22200734 | (R)-4-Hydroxy-8,9,10,1

Storage

Room temperature

Specifications

Synonyms

A892578 | (11bR)-8, 9, 10, 11, 12, 13, 14, 15-Octahydro-4-hydroxy-4-oxide-dinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepin | (S)-4-Hydroxy-8, 9, 10, 11, 12, 13, 14, 15-octahydrodinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepine4-oxide | MFCD22200734 | (R)-4-Hydroxy-8, 9, 10, 1

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(=O)(O3)O
• IUPAC Name: 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaene 13-oxide
• InChIKey: HCTOYKLUBVCMFH-UHFFFAOYSA-N
• INCHI: 1S/C20H21O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h9-12H,1-8H2,(H,21,22)
• Isomeric SMILES: C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(=O)(O3)O
• Molecular Weight: 356.36
• Reaxy-Rn: 2017981
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2017981&ln=

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: Tetralins Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl phosphodiester - Tetralin - 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: 356.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 356.118 Da
• Monoisotopic Mass: 356.118 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 508.000
• 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