Prehispanolone
Basic information
- CAS
132922-55-5- Standard SMILES
C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@]1(C=COC1)O2- InChIKey
MFAYXOLUJJXHCN-IZHFEEFNSA-N- Molecular formula
- C20H30O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.21949481
Overview
Prehispanolone has been reported in Leonurus japonicus with data available.
Names & identifiers
- Preferred name
- Prehispanolone
- IUPAC
- (1''R,2'R,2''S,4''aS,8''aS)-2'',5'',5'',8''a-Tetramethyl-4''a,5'',6'',7'',8'',8''a-hexahydro-2H,2''H-dispiro[furan-3,2'-oxolane-5',1''-naphthalen]-3''(4''H)-one
- English name
- prehispanolone
- Molecular formula
- C20H30O3
- Molecular weight
- 318.45
Names & synonyms
Prehispanolone132922-55-515,16-Diepxoylabdane-14-en-7-oneLC-5504Dispiro(furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen)-3''(4''H)-one, 3',4',4''a,5'',6'',7'',8'',8''a-octahydro-2'',5'',5'',8''a-tetramethyl-, (1''R-(1''alpha(R*),2''alpha,4''aalpha,8''abeta))-RefChem:175857LC 5504orb1701772CHEMBL4751421DTXSID80927867AKOS040747302CS-0064108
Show more names
(8α)-9α,13:15,16-Diepoxylabd-14-en-7-oneDispiro[furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen]-3''(4''H)-one, 3',4',4''a,5'',6'',7'',8'',8''a-octahydro-2'',5'',5'',8''a-tetramethyl-, (1''R,2'R,2''S,4''aS,8''aS)-
T25983(1''R,2'R,2''S,4''aS,8''aS)-2'',5'',5'',8''a-Tetramethyl-4''a,5'',6'',7'',8'',8''a-hexahydro-2H,2''H-dispiro[furan-3,2'-oxolane-5',1''-naphthalen]-3''(4''H)-one(2''S,3R,4a''S,5'S,8a''S)-2'',5'',5'',8a''-tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2H,2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one2'',5'',5'',8''a-Tetramethyl-4''a,5'',6'',7'',8'',8''a-hexahydro-2H,2''H-dispiro[furan-3,2'-oxolane-5',1''-naphthalen]-3''(4''H)-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 565
Physicochemical properties
- Boiling point
- 434.8 · 434.8±45.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesPrehispanolone is a natural product[1].
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Related reactions
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Compound notes
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