12-Hydroxy-6-epi-albrassitriol - ≥98% , CAS No.178330-78-4

CAS: 178330-78-4 Cat. No.: H946569 PubChem CID: 10588128

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1(CCCC2(C1C(C=C(C2(CO)O)CO)O)C)C
• IUPAC Name: (1R,4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
• InChIKey: HUZKUSWQRONLOJ-PAPYEOQZSA-N
• INCHI: 1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-/m1/s1
• Isómeros SMILES: C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)O)(C)C
• PubChem CID: 10588128
• Términos de entrada MeSH: 12-hydroxy-6-epi-albrassitriol;HE-albrassitriol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary alcohol - Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Propiedades químicas y físicas

• Peso molecular: 270.360 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.183 Da
• Monoisotopic Mass: 270.183 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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