[(1R,4S)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
PubChem CID: 5321551
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,4S)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C15H26O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATJUNJLOOOPBEA-NEXFUWMNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,4S)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.15 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.15 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.347097 |
| Inchi | InChI=1S/C15H26O5S/c1-10(2)11-4-7-15(17,9-21(18,19)20)12-5-6-14(3,16)13(12)8-11/h8,10,12-13,16-17H,4-7,9H2,1-3H3,(H,18,19,20)/t12?,13?,14-,15-/m1/s1 |
| Smiles | CC(C)C1=CC2C(CC[C@@]2(C)O)[C@@](CC1)(CS(=O)(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients