[(2R)-2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-en-2-yl] 2-methylbutanoate
PubChem CID: 101409383
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-en-2-yl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFCSUOXCXZGHKG-VOVKCACBSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.876 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.786 |
| Compound Name | [(2R)-2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-en-2-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.158124228571428 |
| Inchi | InChI=1S/C22H26O6/c1-6-13(4)21(27)28-22(5,10-9-12(2)3)14-11-17(25)18-15(23)7-8-16(24)19(18)20(14)26/h7-9,11,13,23-24H,6,10H2,1-5H3/t13?,22-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients