[5-(6-Acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-yl] acetate
PubChem CID: 13871797
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL481076 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C34H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJRRQKPSQNLHCK-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.056 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.132 |
| Compound Name | [5-(6-Acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.856569600000001 |
| Inchi | InChI=1S/C34H30O6/c1-19(35)37-31-23-13-9-7-11-21(23)29-25(15-17-33(3,4)39-29)27(31)28-26-16-18-34(5,6)40-30(26)22-12-8-10-14-24(22)32(28)38-20(2)36/h7-18H,1-6H3 |
| Smiles | CC(=O)OC1=C(C2=C(C3=CC=CC=C31)OC(C=C2)(C)C)C4=C(C5=CC=CC=C5C6=C4C=CC(O6)(C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Adoensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Lippia Brachypoda (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lippia Citriodora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lippia Dulcis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lippia Nodiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all