[(6aS,11bR)-6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl] acetate
PubChem CID: 6918855
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| Compound Synonyms | Tetraacetylbrazilin, Brazilin tetraacetate, Brx-019, [(6aS,11bR)-6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aS,11bR)-6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTWIUPRYNALMAA-BJKOFHAPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.015 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.982 |
| Compound Name | [(6aS,11bR)-6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9420631090909106 |
| Inchi | InChI=1S/C24H22O9/c1-12(25)30-17-5-6-18-20(8-17)29-11-24(33-15(4)28)10-16-7-21(31-13(2)26)22(32-14(3)27)9-19(16)23(18)24/h5-9,23H,10-11H2,1-4H3/t23-,24+/m0/s1 |
| Smiles | CC(=O)OC1=CC2=C(C=C1)[C@H]3C4=CC(=C(C=C4C[C@]3(CO2)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all