(3S,3aR,5Z,9Z,11aR)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 90470395
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC/C=CC[C@H][C@@H]C%10)OC=O)[C@H]5C))))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,5Z,9Z,11aR)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CC=CCCC=CCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJRFOUJEGHRZIU-SEUKEUAPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.795 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.989 |
| Synonyms | dihydroinunolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(=O)OC |
| Compound Name | (3S,3aR,5Z,9Z,11aR)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2333017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C/C=C(\CC/C=C(\C[C@H]2OC1=O)/C)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788185042138