6-[(2S,3S,4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID: 162939012
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| Topological Polar Surface Area | 97.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 6-[(2S,3S,4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXTZIHZDUIRZDY-TUNPJJSCSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.845 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.175 |
| Compound Name | 6-[(2S,3S,4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.785305606451614 |
| Inchi | InChI=1S/C24H34O7/c1-12(11-22(6)21-24(8,31-21)16(5)30-22)10-13(2)18(25)23(7,27)19-14(3)17(28-9)15(4)20(26)29-19/h10-11,16,18,21,25,27H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\C)/C=C(\C)/[C@@H]([C@@](C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients