[(2R,3S,4S,5R,6S)-6-[[(3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

HCID 178975615

Substructure search Find similar structures

Basic information

Standard SMILES: C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[C@@](C)(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3C[C@H]12
InChIKey: DYLLAMCKQXNEAV-DJIPIYEQSA-N
Molecular formula: C23H32O9
Average molar mass: 452.5 g/mol
Monoisotopic mass: 452.2046326

Overview

[(2R,3S,4S,5R,6S)-6-[[(3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has been reported in Helenium donianum with data available.

Names & identifiers

Preferred name: [(2R,3S,4S,5R,6S)-6-[[(3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
IUPAC: [(2R,3S,4S,5R,6S)-6-[[(3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 132 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 32
Formal charge: 0
Complexity: 822

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…