2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene
PubChem CID: 579073
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| Compound Synonyms | 2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene, VBXNDZXATCMJKH-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCCC2CCC1C3 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCOCCC6CCC6C)CCC=C%10C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | CC1COC23CCCCC2CCC1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridec-2-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1COC23C=CCCC2CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBXNDZXATCMJKH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.252 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.617 |
| Synonyms | 2,6-dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC |
| Compound Name | 2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| 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 | -2.8821079999999997 |
| Inchi | InChI=1S/C15H22O/c1-11-10-16-15-9-13(11)6-8-14(15,3)7-4-5-12(15)2/h5,13H,1,4,6-10H2,2-3H3 |
| Smiles | CC1=CCCC2(C13CC(CC2)C(=C)CO3)C |
| Nring | 3.0 |
| 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 Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all