4-methoxy-5-methyl-6-[(2S,3R)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
PubChem CID: 163039107
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| Topological Polar Surface Area | 69.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-methoxy-5-methyl-6-[(2S,3R)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OECUDTNQFAWZDD-IKDXMHNJSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.54 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.838 |
| Compound Name | 4-methoxy-5-methyl-6-[(2S,3R)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.719222848275863 |
| Inchi | InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18-,20+,21+,22-,23+/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\C)/C=C(\C)/[C@@H]3[C@@](O3)(C)C4=C(C(=CC(=O)O4)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients