Peurtitol A
PubChem CID: 3035892
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| Compound Synonyms | Peurtitol A, 119736-67-3, 6-(3-Bromo-4-chloro-4-methylcyclohexylidene)-2-methyl-2-hepten-4-ol (3S-(1E(R*),3alpha,4beta))-, 2-Hepten-4-ol, 6-(3-bromo-4-chloro-4-methylcyclohexylidene)-2-methyl-, (3S-(1E(R*),3alpha,4beta))-, (4R,6E)-6-[(3S,4S)-3-bromo-4-chloro-4-methylcyclohexylidene]-2-methylhept-2-en-4-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,6E)-6-[(3S,4S)-3-bromo-4-chloro-4-methylcyclohexylidene]-2-methylhept-2-en-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H24BrClO |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFSBZWKXXBPLGT-TYJHLQBPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.88 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.095 |
| Compound Name | Peurtitol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.07 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 335.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6340205999999995 |
| Inchi | InChI=1S/C15H24BrClO/c1-10(2)7-13(18)8-11(3)12-5-6-15(4,17)14(16)9-12/h7,13-14,18H,5-6,8-9H2,1-4H3/b12-11+/t13-,14-,15-/m0/s1 |
| Smiles | CC(=C[C@@H](C/C(=C/1\CC[C@]([C@H](C1)Br)(C)Cl)/C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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