(2S)-2-[8-(3-hydroxy-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: 23730688
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[8-(3-hydroxy-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 | 5.4 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FINRXOPONMGFIH-VWLOTQADSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.812 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.384 |
| Compound Name | (2S)-2-[8-(3-hydroxy-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 | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.211814085714288 |
| Inchi | InChI=1S/C30H38O5/c1-28(2,32)12-9-18-15-20(16-19-10-13-30(5,6)35-26(18)19)25-17-23(31)21-7-8-24-22(27(21)33-25)11-14-29(3,4)34-24/h7-8,15-16,25,32H,9-14,17H2,1-6H3/t25-/m0/s1 |
| Smiles | CC1(CCC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C)CCC(C)(C)O)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