3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-12-methoxy-3,3-dimethyl-, (6bR,12bR)-
PubChem CID: 10247433
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| Compound Synonyms | 157226-48-7, 3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol, 6b,12b-dihydro-12-methoxy-3,3-dimethyl-, (6bR,12bR)-, (2R,11R)-9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, (2R,11R)-9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-12-methoxy-3,3-dimethyl-, (6bR,12bR)-, CHEMBL3809110, DTXSID401113539, 3H,7H-Furo[3,2-c:5,4-fa(2)]bis[1]benzopyran-10-ol, 6b,12b-dihydro-12-methoxy-3,3-dimethyl-, (6bR,12bR)- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,11R)-9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSJNLMVDUBCKQD-VBKZILBWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.144 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.2 |
| Compound Name | 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-12-methoxy-3,3-dimethyl-, (6bR,12bR)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.524231661538462 |
| Inchi | InChI=1S/C21H20O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,14,20,22H,10H2,1-3H3/t14-,20+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C(=CC(=C5)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients