alpha-Neocallitropsene
PubChem CID: 91748860
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| Compound Synonyms | .alpha.-Neocallitropsene, OHMAJNDAPNNXHC-GRKKQISMSA-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 | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))[C@H]C)CC[C@@H]5CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26 |
| Scaffold Graph Node Bond Level | C1=CCC2(CC1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHMAJNDAPNNXHC-GRKKQISMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.644 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.982 |
| Synonyms | α-neocallitropscene, α-neocallitropsene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | alpha-Neocallitropsene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 206.37 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3232126 |
| Inchi | InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](C12CCC(=CC2)C)C(C)C |
| Nring | 2.0 |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700004 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1330 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 5. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1527 - 6. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all