Vellerol
PubChem CID: 180721
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| Compound Synonyms | Vellerol, 96910-72-4, DTXSID80242623, (3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde, 6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-, CHEMBL479504, DTXCID10165114, CHEBI:215212 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLSLDDINWGVCNM-MISXGVKJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.552 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.577 |
| Compound Name | Vellerol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6981017999999994 |
| Inchi | InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1 |
| Smiles | C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all