(2R)-3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 162938650
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IECRVGMSVPJFRV-PUYAFCMDSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.679 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.064 |
| Compound Name | (2R)-3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.913665800000002 |
| Inchi | InChI=1S/C25H36O4/c1-17-9-12-21-24(2,3)13-6-14-25(21,4)20(17)11-10-18(16-26)7-5-8-19-15-22(27)29-23(19)28/h5,7-8,15,21,23,26,28H,6,9-14,16H2,1-4H3/b8-5-,18-7+/t21-,23+,25+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C\C=C/C3=CC(=O)O[C@H]3O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients