4-[2-[(1R,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 101995809
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[2-[(1R,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXEQHZMCSSAPNG-AOIWGVFYSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.902 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.836 |
| Compound Name | 4-[2-[(1R,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4736272 |
| Inchi | InChI=1S/C20H30O4/c1-14-4-7-17-19(2,9-3-10-20(17,12-21)13-22)16(14)6-5-15-8-11-24-18(15)23/h8,16-17,21-22H,1,3-7,9-13H2,2H3/t16-,17+,19+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients