Isocaespitol
PubChem CID: 14314415
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| Compound Synonyms | Isocaespitol, 53915-39-2, (2R,3R,5R)-5-bromo-2-[(1S,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol, CHEBI:80938, DTXSID40558792, C17112, Q27154911 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,5R)-5-bromo-2-[(1S,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H25Br2ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVZBIWJSECOXAT-RWBGOSSDSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.189 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.471 |
| Compound Name | Isocaespitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.989 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.991 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0140687999999995 |
| Inchi | InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](C[C@H]1Cl)[C@@]2([C@@H](C[C@H](C(O2)(C)C)Br)O)C)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all