Basic information
- CAS
27740-15-4- Standard SMILES
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@@H]12- InChIKey
QPXLDBMZJNDASA-PBLBJHRBSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.12050905
Overview
Ludovicin C has been reported in Artemisia ludoviciana with data available.
Names & identifiers
- Preferred name
- Ludovicin C
- IUPAC
- (3aS,5aR,6S,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
- English name
- (3aS)-3aβ,5,5a,6,7,9bα-Hexahydro-6β-hydroxy-5aα,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione
- Molecular formula
- C15H18O4
- Molecular weight
- 262.3
Names & synonyms
Ludovicin C27740-15-4MOY9ZV6M69UNII-MOY9ZV6M69(3aS,5aR,6S,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dioneNaphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,6alpha,9bbeta))-(3AS,5AR,6S,9BS)-3A,5,5A,6,7,9B-HEXAHYDRO-6-HYDROXY-5A,9-DIMETHYL-3-METHYLENENAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONEEUDESMA-4,11(13)-DIEN-12-OIC ACID, 1.ALPHA.,6.ALPHA.-DIHYDROXY-3-OXO-, .GAMMA.-LACTONENAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONE, 3A,5,5A,6,7,9B-HEXAHYDRO-6-HYDROXY-5A,9-DIMETHYL-3-METHYLENE-, (3AS,5AR,6S,9BS)-(3aS,5aR,6S,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo(g)(1)benzofuran-2,8-dioneRefChem:154253EUDESMA-4,11(13)-DIEN-12-OIC ACID, 1ALPHA,6ALPHA-DIHYDROXY-3-OXO-, GAMMA-LACTONE
Show more names
(3aS)-3aβ,5,5a,6,7,9bα-Hexahydro-6β-hydroxy-5aα,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dioneNaphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS,5aR,6S,9bS)-
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Boiling point
- 494.092 · 494.092±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.262 · 1.262±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.614 · 13.614±0.60(predicted)
- LogP
- -0.802 · -0.802 (est)
- FDA UNII
- 9 ZV6M69 · MOY9ZV6M69
Chemistry & industry
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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