(11bS)-4-Hydroxy-2,6-bis(2,4,6-trimethylphenyl)-4-oxide-dinaphtho[2,1-d:1'',2''-f][1,3,2]dioxaphosphepin - ≥95% , CAS No.878111-18-3

CAS: 878111-18-3 Cat. No.: B282093 Molecular Weight: 584.6 EC Number: 882-084-6

GRADE & PURITY ≥95%

Synonyms

(11bS)-4-Hydroxy-2,6-bis(2,4,6-trimethylphenyl)-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin | (11bS)-4-Hydroxy-26-bis(246-trimethylphenyl)-4-oxide-dinaphtho[21-d:1'2'-f][132]dioxaphosphepin | (11bR)-4-Hydroxy-2,6-bis(2,4,6-trimethylphenyl)-4-ox

Storage

Room temperature

Specifications

Synonyms

(11bS)-4-Hydroxy-2, 6-bis(2, 4, 6-trimethylphenyl)-4-oxide-dinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepin | (11bS)-4-Hydroxy-26-bis(246-trimethylphenyl)-4-oxide-dinaphtho[21-d:1'2'-f][132]dioxaphosphepin | (11bR)-4-Hydroxy-2, 6-bis(2, 4, 6-trimethylphenyl)-4-ox

Specifications & Purity

≥95%

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C)C)C)O)C
• IUPAC Name: 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• InChIKey: BEHLZZISBCRGSO-UHFFFAOYSA-N
• INCHI: 1S/C38H33O4P/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35-36-30-14-10-8-12-28(30)20-32(34-25(5)17-22(2)18-26(34)6)38(36)42-43(39,40)41-37(31)35/h7-20H,1-6H3,(H,39,40)
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C)C)C)O)C
• Molecular Weight: 584.6
• Reaxy-Rn: 20370722
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20370722&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Aryl phosphodiesters Benzene and substituted derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Aryl phosphodiester - Aryl phosphate - Organic phosphoric acid derivative - Monocyclic benzene moiety - 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 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

Chemical and Physical Properties

• Molecular Weight: 584.600 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 584.212 Da
• Monoisotopic Mass: 584.212 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 931.000
• 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