(4R,5aR,9S,9aS)-7-bromo-6,6,9a-trimethyl-4-prop-1-en-2-yl-4,5,5a,9-tetrahydro-1,3-benzodioxepin-9-ol
PubChem CID: 162961076
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,5aR,9S,9aS)-7-bromo-6,6,9a-trimethyl-4-prop-1-en-2-yl-4,5,5a,9-tetrahydro-1,3-benzodioxepin-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H23BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEXKOQISSZMUMG-ZSEWYUTFSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.07 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.499 |
| Compound Name | (4R,5aR,9S,9aS)-7-bromo-6,6,9a-trimethyl-4-prop-1-en-2-yl-4,5,5a,9-tetrahydro-1,3-benzodioxepin-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.083 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 331.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9067499999999997 |
| Inchi | InChI=1S/C15H23BrO3/c1-9(2)10-6-11-14(3,4)12(16)7-13(17)15(11,5)19-8-18-10/h7,10-11,13,17H,1,6,8H2,2-5H3/t10-,11-,13+,15+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@H]2[C@@]([C@H](C=C(C2(C)C)Br)O)(OCO1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients