5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-benzofuran-2-one
PubChem CID: 16728597
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| Compound Synonyms | 953760-80-0, 5-Hydroxy-7-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-2(3h)-benzofuranone, 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-benzofuran-2-one, 2(3H)-Benzofuranone, 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-, 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-1-benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-1-benzofuran-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Is Pains | False |
| Molecular Formula | C28H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNRFZVZIHDOQLP-FPFQZNTGSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.226101606451614 |
| Inchi | InChI=1S/C28H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-17-26(29)18-25-19-27(30)31-28(24)25/h9,11,13,15,17-18,29H,6-8,10,12,14,16,19H2,1-5H3/b21-11+,22-13+,23-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=CC2=C1OC(=O)C2)O)/C)/C)/C)C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Festuca Versuta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasminum Humile (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients