3-Hydroxy-7a-methyl-8'-methylidenedecahydro-1H,1'H,3'H-spiro[2-benzofuran-4,4'-[7,9a]methanocyclohepta[c]pyran]-1',9'(4'aH)-dione
PubChem CID: 24893064
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| Compound Synonyms | DTXSID70939555, 3-Hydroxy-7a-methyl-8'-methylidenedecahydro-1H,1'H,3'H-spiro[2-benzofuran-4,4'-[7,9a]methanocyclohepta[c]pyran]-1',9'(4'aH)-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUUUEWBMPVGPDF-VOOJRRRLSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.166 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.621 |
| Compound Name | 3-Hydroxy-7a-methyl-8'-methylidenedecahydro-1H,1'H,3'H-spiro[2-benzofuran-4,4'-[7,9a]methanocyclohepta[c]pyran]-1',9'(4'aH)-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7203226000000003 |
| Inchi | InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h12-14,16,22H,1,3-10H2,2H3/t12-,13?,14-,16-,18+,19?,20?/m1/s1 |
| Smiles | C[C@@]12CCCC3([C@@H]1[C@@H](OC2)O)COC(=O)C45C3CC[C@H](C4)C(=C)C5=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Macrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients