Basic information
- Standard SMILES
COC[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCCC(C)(C)[C@H]1CO)COC3=O- InChIKey
ZNNJYKFHWZLLTN-DLTADMCBSA-N- Molecular formula
- C21H32O5
- Average molar mass
- 364.5 g/mol
- Monoisotopic mass
- 364.22497412
Overview
(1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione has been reported in Isodon sculponeatus with data available.
Names & identifiers
- Preferred name
- (1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
- IUPAC
- (1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 614
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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