2,7-Dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone
PubChem CID: 9994145
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| Compound Synonyms | 2,7-dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC1C32 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COccC)cccc6OC=O)c5ccc9CC)C))))OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1OC2CCCC3CCCC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,11-dimethoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | O=C1Oc2cccc3cccc1c23 |
| Inchi Key | OBXFGCOBXVGRIP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,7-dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, cOC(c)=O |
| Compound Name | 2,7-Dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O4/c1-8(2)10-7-12(19-4)14-13-11(10)6-9(3)15(20-5)16(13)21-17(14)18/h6-8H,1-5H3 |
| Smiles | CC1=CC2=C3C(=C(C=C2C(C)C)OC)C(=O)OC3=C1OC |
| 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 Ceiba Pentandra (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089; ISBN:9788185042145