(6S,7S,8R)-5-methoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene-6,7-diol
PubChem CID: 11100309
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7S,8R)-5-methoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDLGTXKGHBSIRU-GBESFXJTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.303 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.797 |
| Compound Name | (6S,7S,8R)-5-methoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8974308615384623 |
| Inchi | InChI=1S/C21H22O5/c1-21(2)10-9-13-14(26-21)11-15-16(20(13)24-3)17(22)18(23)19(25-15)12-7-5-4-6-8-12/h4-11,17-19,22-23H,1-3H3/t17-,18-,19+/m0/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3O)O)C4=CC=CC=C4)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients