(2S,5S,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,7-bis(3-methylbut-2-enyl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
PubChem CID: 162978444
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,5S,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,7-bis(3-methylbut-2-enyl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCVXQWHGEPXTAL-QOTGBRPGSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -5.127 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.296 |
| Compound Name | (2S,5S,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,7-bis(3-methylbut-2-enyl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.688264800000002 |
| Inchi | InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)29(9,16-13-20(3)4)28(34)31(27(23)36-24,17-14-21(5)6)25(32)22(7)8/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1 |
| Smiles | CC(C)C(=O)[C@@]1(C2=C(C[C@H](O2)[C@](C)(CCC=C(C)C)O)C(=O)[C@](C1=O)(C)CC=C(C)C)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients