(5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID: 127160
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| Compound Synonyms | 98819-09-1, (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, DTXSID90913074, 5-(2H-1,3-Benzodioxol-4-yl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5-(1,3-benzodioxol-5-yl)-5,8,8a.9-tetrahydro-, (5R-(5alpha,5aalpha,8aalpha))- |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRRZUOAMRCUMAH-UZCIPKQKSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.435 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.614 |
| Compound Name | (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.309758861538462 |
| Inchi | InChI=1S/C20H16O6/c21-20-17-11(7-22-20)4-10-5-15-16(25-8-24-15)6-13(10)18(17)12-2-1-3-14-19(12)26-9-23-14/h1-3,5-6,11,17-18H,4,7-9H2/t11-,17+,18+/m0/s1 |
| Smiles | C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=C6C(=CC=C5)OCO6 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients