Cacalol
PubChem CID: 181105
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| Compound Synonyms | Cacalol, 24393-79-1, (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol, Naphtho(2,3-b)furan-9-ol, 5,6,7,8-tetrahydro-3,4,5-trimethyl-, (S)-, (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo(f)(1)benzofuran-9-ol, CHEMBL452935, SCHEMBL3134482, DTXSID40947263, 3,4,5-Trimethyl-5,6,7,8-tetrahydronaphtho[2,3-b]furan-9-ol |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUFUBABGIIEJNV-QMMMGPOBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.589 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.753 |
| Compound Name | Cacalol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.437968105882352 |
| Inchi | InChI=1S/C15H18O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h7-8,16H,4-6H2,1-3H3/t8-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1C(=C3C(=COC3=C2O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Heterophylla (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all