6-Hydroxy-5,7,7-trimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one
PubChem CID: 15599928
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | O=COCCcc6ccCCCc5c9C)))O))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CC3CCCC3CC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5,7,7-trimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1OCCc2cc3c(cc21)CCC3 |
| Inchi Key | NHBXPROMQJBCAH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calomelanolactone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC |
| Compound Name | 6-Hydroxy-5,7,7-trimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c1-8-10-4-5-18-14(17)11(10)6-9-7-15(2,3)13(16)12(8)9/h6,13,16H,4-5,7H2,1-3H3 |
| Smiles | CC1=C2C(C(CC2=CC3=C1CCOC3=O)(C)C)O |
| 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 Pityrogramma Calomelanos (Plant) Rel Props:Reference:ISBN:9788185042084