(9R,11S)-3,18-dihydroxy-10-oxatetracyclo[13.3.1.12,6.09,11]icosa-1(18),2,4,6(20),15(19),16-hexaen-12-one
PubChem CID: 163029385
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,11S)-3,18-dihydroxy-10-oxatetracyclo[13.3.1.12,6.09,11]icosa-1(18),2,4,6(20),15(19),16-hexaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GETDCXFOMCXXNN-RTBURBONSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.428 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.848 |
| Compound Name | (9R,11S)-3,18-dihydroxy-10-oxatetracyclo[13.3.1.12,6.09,11]icosa-1(18),2,4,6(20),15(19),16-hexaen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0339507565217385 |
| Inchi | InChI=1S/C19H18O4/c20-15-5-1-11-3-7-17(22)19-18(23-19)8-4-12-2-6-16(21)14(10-12)13(15)9-11/h1-2,5-6,9-10,18-21H,3-4,7-8H2/t18-,19-/m1/s1 |
| Smiles | C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)[C@@H]4[C@@H]1O4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients