Lagochilline , CAS No.23554-81-6

CAS: 23554-81-6 Cat. No.: L1247224 Molecular Weight: 356.5 PubChem CID: 3482911

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C
• IUPAC Name: 5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
• InChIKey: XYPPDQHBNJURHU-UHFFFAOYSA-N
• INCHI: 1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3
• Isomeric SMILES: CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C
• PubChem CID: 3482911
• Molecular Weight: 356.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Grindelane diterpenoid - Diterpenoid - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• 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: 356.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.256 Da
• Monoisotopic Mass: 356.256 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 498.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1