5'-Hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
PubChem CID: 24893464
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| Compound Synonyms | DTXSID601005805, AKOS032948627, 5'-Hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,7R,9R)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIJKAQHLSSAHOL-VRIVICMCSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.358 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.216 |
| Compound Name | 5'-Hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.326722600000001 |
| Inchi | InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13+,14?,15?,19-,20?/m0/s1 |
| Smiles | CC1(CCC[C@@]2(C1C=O)COC(=O)C34C2[C@@H](C[C@@H](C3)C(=C)C4=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients