Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5-carbonitrile, 9-(1,3-benzodioxol-5-yl)-5,5a,6,8,8a,9-hexahydro-4-methoxy-8-oxo-, (5S,5aR,8aR,9R)-
PubChem CID: 71451057
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| Compound Synonyms | 1395895-57-4, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5-carbonitrile, 9-(1,3-benzodioxol-5-yl)-5,5a,6,8,8a,9-hexahydro-4-methoxy-8-oxo-, (5S,5aR,8aR,9R)-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5-carbonitrile, 9-(1,3-benzodioxol-5-yl)-5,5a,6,8,8a,9-hexahydro-4-methoxy-8-oxo-, (5S,5aR,8aR,9R)-, CHEMBL2146938, DTXSID501100999, Furo[3a(2),4a(2):6,7]naphtho[2,3-d]-1,3-dioxole-5-carbonitrile, 9-(1,3-benzodioxol-5-yl)-5,5a,6,8,8a,9-hexahydro-4-methoxy-8-oxo-, (5S,5aR,8aR,9R)- |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H17NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLNRXJFJIJOONY-TZOHYUNLSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.502 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.386 |
| Compound Name | Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5-carbonitrile, 9-(1,3-benzodioxol-5-yl)-5,5a,6,8,8a,9-hexahydro-4-methoxy-8-oxo-, (5S,5aR,8aR,9R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 407.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.161443600000001 |
| Inchi | InChI=1S/C22H17NO7/c1-25-21-18-11(5-16-20(21)30-9-29-16)17(10-2-3-14-15(4-10)28-8-27-14)19-13(12(18)6-23)7-26-22(19)24/h2-5,12-13,17,19H,7-9H2,1H3/t12-,13+,17+,19-/m0/s1 |
| Smiles | COC1=C2[C@H]([C@H]3COC(=O)[C@@H]3[C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C#N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all