O-Acetylcyclocalopin A - ≥95% , CAS No.486430-93-7

CAS: 486430-93-7 Cat. No.: O946572 PubChem CID: 11002243

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O
• IUPAC Name: [(1'S,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
• InChIKey: RFOIMKJJHPMORA-CNORLRFSSA-N
• INCHI: 1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
• Isomeric SMILES: C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]3(CC=C(C(=O)[C@H]3OC(=O)C)C)[C@](O2)(C)O
• PubChem CID: 11002243

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrans
• Alternative Parents: Delta valerolactones Cyclohexenones Alpha-acyloxy ketones Pyrans Oxanes Dicarboxylic acids and derivatives Tetrahydrofurans Furans Hemiacetals Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Furopyran - Delta valerolactone - Cyclohexenone - Alpha-acyloxy ketone - Delta_valerolactone - Dicarboxylic acid or derivatives - Pyran - Oxane - Furan - Tetrahydrofuran - Carboxylic acid ester - Hemiacetal - Ketone - Cyclic ketone - Lactone - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• 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: 338.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 338.137 Da
• Monoisotopic Mass: 338.137 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 639.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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