(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis[2,4,6-trisisopropylphenyl]-5-oxide-diindeno[7,1-de:1'',7''-fg][1,3,2]dioxaphosphocin - ≥98%,≥99%(ee) , CAS No.1372719-95-3

CAS: 1372719-95-3 Cat. No.: T281930 Molecular Weight: 718.9 PubChem CID: 50922709

GRADE & PURITY ≥98%,≥99%(ee)

Synonyms

(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis[2,4,6-trisisopropylphenyl] -5-oxide-diindeno[7,1-de:1,7-fg][1,3,2]dioxaphosphocin | (11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis[2,4,6-trisisopropylphenyl]-5-oxide-diindeno[7,1-de:1',7'-fg][1,3,2]dioxapho

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(11aR)-10, 11, 12, 13-Tetrahydro-5-hydroxy-3, 7-bis[2, 4, 6-trisisopropylphenyl] -5-oxide-diindeno[7, 1-de:1, 7-fg][1, 3, 2]dioxaphosphocin | (11aR)-10, 11, 12, 13-Tetrahydro-5-hydroxy-3, 7-bis[2, 4, 6-trisisopropylphenyl]-5-oxide-diindeno[7, 1-de:1', 7'-fg][1, 3, 2]dioxapho

Specifications & Purity

≥98%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C3C4=C(CCC45CCC6=C5C(=C(C=C6)C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)OP(=O)(O3)O)C=C2)C(C)C
• IUPAC Name: 12-hydroxy-1,10-bis[2,4,6-tri(propan-2-yl)phenyl]-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
• InChIKey: YKZILVFGERURNZ-UHFFFAOYSA-N
• INCHI: 1S/C47H59O4P/c1-25(2)33-21-37(27(5)6)41(38(22-33)28(7)8)35-15-13-31-17-19-47-20-18-32-14-16-36(46(44(32)47)51-52(48,49)50-45(35)43(31)47)42-39(29(9)10)23-34(26(3)4)24-40(42)30(11)12/h13-16,21-30H,17-20H2,1-12H3,(H,48,49)
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C3C4=C(CCC45CCC6=C5C(=C(C=C6)C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)OP(=O)(O3)O)C=C2)C(C)C
• PubChem CID: 50922709
• Molecular Weight: 718.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Aryl phosphodiesters Aromatic monoterpenoids Phenylpropanes Indanes Cumenes Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Aryl phosphodiester - Aryl phosphate - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Cumene - Indane - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Organic phosphoric acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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: air sensitive
• Boil Point(°C): 749.7±70.0 °C
• Molecular Weight: 718.900 g/mol
• XLogP3: 13.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 718.415 Da
• Monoisotopic Mass: 718.415 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1140.000
• 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