3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
PubChem CID: 11135173
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C32H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGZGGCFNSXHMDD-LUSGHDGPSA-N |
| Fcsp3 | 0.59375 |
| Logs | -5.346 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.315 |
| Compound Name | 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1520268000000025 |
| Inchi | InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23?,24?,32?/m1/s1 |
| Smiles | CCCC(CC(=O)O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients