(1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane
PubChem CID: 91746561
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| Compound Synonyms | Bicycloelemene, LKQMMFFQYMYQOJ-SFDCQRBFSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@H][C@@H][C@H]6C=C)C)))C3C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1CCC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKQMMFFQYMYQOJ-SFDCQRBFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.894 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.531 |
| Synonyms | bicycloelemene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC |
| Compound Name | (1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.4589134 |
| Inchi | InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]1(C)C=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142 - 4. Outgoing r'ship
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FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593 - 7. Outgoing r'ship
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