[(2S,4aS,5R,6R,8R,8aS)-8-formyloxy-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate
PubChem CID: 101412154
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC3CCCCC32)C1 |
| Np Classifier Class | Nardosinane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CCC=O)O5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC2(CCCC3CCCCC32)O1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,4aS,5R,6R,8R,8aS)-8-formyloxy-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCCC3CCCCC32)O1 |
| Inchi Key | CUTBIBOIOVRFHC-PGYBWPQXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | leucasdin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC=O |
| Compound Name | [(2S,4aS,5R,6R,8R,8aS)-8-formyloxy-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3/t12-,14-,15+,17+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCC(=O)O3)(CC[C@@H](C2(C)C)OC(=O)C)C)OC=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 Leucas Cephalotes (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17015972