(1S,2R,4R)-2-bromo-1-methyl-4-[3-[(1S,2R,3S,5S)-5-methyl-3-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl]cyclohexan-1-ol
PubChem CID: 10547984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4R)-2-bromo-1-methyl-4-[3-[(1S,2R,3S,5S)-5-methyl-3-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl]cyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H31BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFNFPHXXILVTBW-VMJIZDNZSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.971 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.132 |
| Compound Name | (1S,2R,4R)-2-bromo-1-methyl-4-[3-[(1S,2R,3S,5S)-5-methyl-3-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl]cyclohexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.151 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.159593999999999 |
| Inchi | InChI=1S/C20H31BrO2/c1-12(2)16-10-19(4)11-17(23-19)15(16)8-13(3)14-6-7-20(5,22)18(21)9-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17+,18-,19+,20+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@]2(C[C@@H]([C@@H]1CC(=C)[C@@H]3CC[C@]([C@@H](C3)Br)(C)O)O2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients