1-[(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone
PubChem CID: 24770580
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| Compound Synonyms | CHEMBL255920 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C23H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMDQZWHHGFLYHI-XMUSRXTASA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -2.586 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.164 |
| Compound Name | 1-[(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.17719622857143 |
| Inchi | InChI=1S/C23H32O5/c1-14(2)8-7-9-15(3)10-11-27-19-13-18(25)21(16(4)24)22-17(19)12-20(26)23(5,6)28-22/h8,10,13,20,25-26H,7,9,11-12H2,1-6H3/b15-10+/t20-/m1/s1 |
| Smiles | CC(=CCC/C(=C/COC1=C2C[C@H](C(OC2=C(C(=C1)O)C(=O)C)(C)C)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:npass_chem_all