(1S,2Z,3aR,5aR,9aR,9bS)-2-but-3-en-2-ylidene-1,5a-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,7,8,9b-hexahydrobenzo[e][1]benzofuran-9-one
PubChem CID: 163030074
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2Z,3aR,5aR,9aR,9bS)-2-but-3-en-2-ylidene-1,5a-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,7,8,9b-hexahydrobenzo[e][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOQXTCHBKSIARN-HAZXEVORSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.27 |
| Compound Name | (1S,2Z,3aR,5aR,9aR,9bS)-2-but-3-en-2-ylidene-1,5a-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,7,8,9b-hexahydrobenzo[e][1]benzofuran-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4919272 |
| Inchi | InChI=1S/C20H30O4/c1-7-12(2)15-14(22)16-18(5,24-15)10-11-20(23)17(3,4)9-8-13(21)19(16,20)6/h7,14,16,22-23H,1,8-11H2,2-6H3/b15-12-/t14-,16+,18-,19-,20-/m1/s1 |
| Smiles | C/C(=C/1\[C@H]([C@H]2[C@](O1)(CC[C@@]3([C@@]2(C(=O)CCC3(C)C)C)O)C)O)/C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients