dimethyl (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate
PubChem CID: 163057999
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 | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTVCMDZMYIVGEN-HZPDHXFCSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.812 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.438 |
| Compound Name | dimethyl (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.386503200000002 |
| Inchi | InChI=1S/C23H24O9/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/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H]([C@@H](CC3=CC4=C(C=C3)OCO4)C(=O)OC)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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