(3S)-6,7'-dihydroxy-10'-methoxyspiro[1,2-dihydroindene-3,3'-naphtho[2,1-e][1]benzofuran]-2'-one
PubChem CID: 162988437
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,7'-dihydroxy-10'-methoxyspiro[1,2-dihydroindene-3,3'-naphtho[2,1-e][1]benzofuran]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQMXXGSXHXSQHS-VWLOTQADSA-N |
| Fcsp3 | 0.16 |
| Logs | -5.109 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.832 |
| Compound Name | (3S)-6,7'-dihydroxy-10'-methoxyspiro[1,2-dihydroindene-3,3'-naphtho[2,1-e][1]benzofuran]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.900100133333334 |
| Inchi | InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m0/s1 |
| Smiles | COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)[C@]45CCC6=C5C=CC(=C6)O)C=C(C=C3)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients