(-)-Epicedrol
PubChem CID: 6713078
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| Compound Synonyms | (-)-Epicedrol, 19903-73-2, epi-Cedrol, 8-epicedrol, (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol, (3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol, Isocedranol, (+)-pseudocedrol, NCIMech_000347, SCHEMBL6510353, CHEBI:52226, DTXSID90425147, SVURIXNDRWRAFU-IUCRJAEQSA-N, CCG-35709, CCG-36437, LMPR0103690005, Q27123312, (3R,3AS,6S,7R)-3,6,8,8-TETRAMETHYLOCTAHYDRO-1H-3A,7-METHANOAZULEN-6-OL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@]5CC[C@][C@H]C6)C7C)C)))C)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVURIXNDRWRAFU-MIBAYGRRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.607 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.755 |
| Synonyms | 8-epi-cedrol, cedrol (epi), epi-cedrol, isocedranol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (-)-Epicedrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6631063999999993 |
| Inchi | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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