(4R,5S,6R,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID: 162873078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,5S,6R,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMEOQXMUHQUZJM-KSYUXYEGSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.31 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.32 |
| Compound Name | (4R,5S,6R,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2377195999999993 |
| Inchi | InChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3/b6-5+,8-7+/t12-,13-,14+,15+,17-/m1/s1 |
| Smiles | CCC/C=C/C=C/[C@@H]1C=C[C@H]([C@@H]([C@]12[C@H](C(=C)OC2=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sampsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Source_db:cmaup_ingredients