(5-Methoxy-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,9,11,13(17)-heptaen-10-yl)methanol
PubChem CID: 44557485
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| Compound Synonyms | CHEMBL1077894 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methoxy-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,9,11,13(17)-heptaen-10-yl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGHVWFLGYLMNRM-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.234 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.182 |
| Compound Name | (5-Methoxy-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,9,11,13(17)-heptaen-10-yl)methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.706532763636364 |
| Inchi | InChI=1S/C18H16O4/c1-20-13-4-5-14-11(6-13)2-3-12(9-19)15-7-17-18(8-16(14)15)22-10-21-17/h3-8,19H,2,9-10H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=CC4=C(C=C3C(=CC2)CO)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients