4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID: 155566990
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| Compound Synonyms | CHEMBL4586204 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHOJOLJYRZTUNX-CXUHLZMHSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -2.449 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.628 |
| Compound Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.239182309090911 |
| Inchi | InChI=1S/C27H32O6/c1-15(2)7-6-8-16(3)9-10-17-20(28)12-24(31-5)25-26(17)32-14-19-18-11-23(30-4)21(29)13-22(18)33-27(19)25/h7,9,11-13,19,27-29H,6,8,10,14H2,1-5H3/b16-9+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)OC)C3C(CO2)C4=CC(=C(C=C4O3)O)OC)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients