methyl (4R)-4-[(2S,4S)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate
PubChem CID: 14396628
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | COC=O)C=CC[C@@H]CC6))[C@H]C[C@H]CCC)C)))O)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4R)-4-[(2S,4S)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H28O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVQQCXYORPHUQU-YDHLFZDLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -3.586 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.261 |
| Synonyms | epijuvabiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO |
| Compound Name | methyl (4R)-4-[(2S,4S)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 268.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5431613999999994 |
| Inchi | InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3/t12-,13-,15-/m0/s1 |
| Smiles | C[C@@H](C[C@H](CC(C)C)O)[C@@H]1CCC(=CC1)C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all