(1S)-9-[(3R)-3-hydroxypent-4-en-1-ynyl]-6-methoxy-1-[(Z)-non-1-enyl]-1,3-dihydrobenzo[f][2]benzofuran-7-ol
PubChem CID: 118722594
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| Compound Synonyms | CHEMBL3358043 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-9-[(3R)-3-hydroxypent-4-en-1-ynyl]-6-methoxy-1-[(Z)-non-1-enyl]-1,3-dihydrobenzo[f][2]benzofuran-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C27H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLNJHTFIXWSQAA-NUULCDIRSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.582 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.154 |
| Compound Name | (1S)-9-[(3R)-3-hydroxypent-4-en-1-ynyl]-6-methoxy-1-[(Z)-non-1-enyl]-1,3-dihydrobenzo[f][2]benzofuran-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2375134774193555 |
| Inchi | InChI=1S/C27H32O4/c1-4-6-7-8-9-10-11-12-25-27-20(18-31-25)15-19-16-26(30-3)24(29)17-23(19)22(27)14-13-21(28)5-2/h5,11-12,15-17,21,25,28-29H,2,4,6-10,18H2,1,3H3/b12-11-/t21-,25+/m1/s1 |
| Smiles | CCCCCCC/C=C\[C@H]1C2=C(CO1)C=C3C=C(C(=CC3=C2C#C[C@@H](C=C)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients