(3R,6R)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-3,6-dihydro-1,2-dioxine-4-carbaldehyde
PubChem CID: 162848000
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,6R)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-3,6-dihydro-1,2-dioxine-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDZZLXBAWRGTQA-QTVCLEQKSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.016 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.297 |
| Compound Name | (3R,6R)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-3,6-dihydro-1,2-dioxine-4-carbaldehyde |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9332271999999997 |
| Inchi | InChI=1S/C20H30O4/c1-13-6-7-17-19(2,3)8-5-9-20(17,4)18(13)15-10-14(11-21)16(12-22)24-23-15/h10-11,15-18,22H,1,5-9,12H2,2-4H3/t15-,16+,17+,18-,20+/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2[C@H]3C=C([C@@H](OO3)CO)C=O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients