3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-
PubChem CID: 156117
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| Compound Synonyms | Hibiscone C, 70863-78-4, 3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-, DTXSID20221098, Gmelofuran, (7R,8R,10S)-10-methyl-7-propan-2-yl-2-oxatricyclo(6.3.1.04,12)dodeca-1(12),3-diene-5,11-dione, (7R,8R,10S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione, DTXCID20143589 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(C)C3CCC1C23 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC=O)cc[C@@H]6C[C@H]C)C=O)c6oc9))))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CCC2CCC(O)C3OCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7R,8R,10S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC(=O)c3occ1c32 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITOFWMRNIIFZKF-IVZWLZJFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.71 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.578 |
| Synonyms | gmelofuran, gmelofuran-a furanosesquiterpenoid, hibiscone c |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | 3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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 | -3.3084527555555554 |
| Inchi | InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)C1=O)C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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