(2S)-2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 23730796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNATUDWGINZOAN-MHZLTWQESA-N |
| Fcsp3 | 0.59375 |
| Logs | -6.072 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.933 |
| Compound Name | (2S)-2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.807034600000002 |
| Inchi | InChI=1S/C32H42O5/c1-8-34-30(2,3)14-11-20-17-22(18-21-12-15-32(6,7)37-28(20)21)27-19-25(33)23-9-10-26-24(29(23)35-27)13-16-31(4,5)36-26/h9-10,17-18,27H,8,11-16,19H2,1-7H3/t27-/m0/s1 |
| Smiles | CCOC(C)(C)CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients