dimethyl (2Z,3S)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate
PubChem CID: 163089309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | dimethyl (2Z,3S)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOUBFZQTKRLGGJ-PJVYJYFWSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.192 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.756 |
| Compound Name | dimethyl (2Z,3S)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.528204000000001 |
| Inchi | InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6-/t16-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@@H](/C(=C/C3=CC4=C(C=C3)OCO4)/C(=O)OC)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients