(2R)-3-[(1E,3E)-6-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(dimethoxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 163028091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-3-[(1E,3E)-6-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(dimethoxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVOVVRLHKZHYHT-FSQTVBPDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.665 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.032 |
| Compound Name | (2R)-3-[(1E,3E)-6-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(dimethoxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.382394400000003 |
| Inchi | InChI=1S/C27H40O5/c1-18-11-14-22-26(2,3)15-8-16-27(22,4)21(18)13-12-19(25(30-5)31-6)9-7-10-20-17-23(28)32-24(20)29/h7,9-10,17,22,24-25,29H,8,11-16H2,1-6H3/b10-7+,19-9+/t22-,24-,27-/m1/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)/C(OC)OC |
| 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