(4aS,11bS)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 90675900
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| Compound Synonyms | CHEMBL3261113 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,11bS)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPAOFTLPVCAESA-MDHJQYLISA-N |
| Fcsp3 | 0.65 |
| Logs | -4.26 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.061 |
| Compound Name | (4aS,11bS)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.497878478260869 |
| Inchi | InChI=1S/C20H26O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10-11,14,21H,5-9H2,1-4H3/t11?,14-,20-/m0/s1 |
| Smiles | CC1C2=C(C(=C3C(=C2)CC[C@@H]4[C@@]3(CCCC4(C)C)C)O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all