(4S)-2,6,6-trimethyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
PubChem CID: 162956708
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-2,6,6-trimethyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBTAFDHXNSPZSZ-RLWBLTEGSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.581 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.061 |
| Compound Name | (4S)-2,6,6-trimethyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0196816 |
| Inchi | InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12-,13-,15-/m0/s1 |
| Smiles | CC1=C(C(C[C@H](C1)O[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)(C)C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients