2-[(2R,4aR,8aR)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate
PubChem CID: 163045476
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aR)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNEUWEJACIMQJG-BRWVUGGUSA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-[(2R,4aR,8aR)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3323241999999995 |
| Inchi | InChI=1S/C17H26O4/c1-12(11-20-14(3)18)15-7-9-16(4)8-5-6-13(2)17(16,10-15)21-19/h15,19H,1-2,5-11H2,3-4H3/t15-,16-,17-/m1/s1 |
| Smiles | CC(=O)OCC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@]2(C1)OO)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients