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]-2H-furan-5-one
PubChem CID: 10022927
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 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]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCENJOKOBIUQPF-YPYYQMKDSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.633 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.408 |
| Compound Name | 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]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.167272000000001 |
| Inchi | InChI=1S/C25H36O3/c1-18-9-12-22-24(2,3)13-6-14-25(22,4)21(18)11-10-19(16-26)7-5-8-20-15-23(27)28-17-20/h5,7-8,15,22,26H,6,9-14,16-17H2,1-4H3/b8-5-,19-7+/t22-,25+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C\C=C/C3=CC(=O)OC3)/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