4-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
PubChem CID: 10674138
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C33H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUIYHSOAFCLTEN-QINSGFPZSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -3.061 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.642 |
| Compound Name | 4-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.872192000000002 |
| Inchi | InChI=1S/C33H38O7/c1-5-7-8-9-10-11-12-15-24(34)16-13-14-17-25(6-2)40-33(3,4)30(35)23-38-32-26-18-19-31(36)39-29(26)22-28-27(32)20-21-37-28/h6,12,15,18-22,24-25,30,34-35H,2,5,7-11,23H2,1,3-4H3/b15-12- |
| Smiles | CCCCCCC/C=C\C(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients