Acoradiene
PubChem CID: 90351
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| Compound Synonyms | 24048-44-0, (1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene, Acoradiene, DTXSID60946894, DVBSKQAFCDJNSL-QLFBSQMISA-N, 1,8-Dimethyl-4-(1-methylethenyl)-spiro(4,5)dec-7-ene (1R-(1alpha,4beta,5beta))-, Spiro(4,5)dec-7-ene, 1,8-dimethyl-4-(1-methylethenyl)-, (1R-(1alpha,4beta,5beta))-, 1,8-dimethyl-4-(1-methylethenyl)spiro(4.5)dec-7-ene, 1,8-DIMETHYL-4-(PROP-1-EN-2-YL)SPIRO[4.5]DEC-7-ENE |
|---|---|
| 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=CC[C@@]CC6))[C@H]C)CC[C@H]5C=C)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 | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2(CC1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVBSKQAFCDJNSL-QLFBSQMISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.813 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.144 |
| Synonyms | acoradiene†, α-acoradiene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Acoradiene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2666134 |
| Inchi | InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@]12CCC(=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 |
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