(5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one
PubChem CID: 71725778
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| Compound Synonyms | CHEMBL2386505 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPLDFKJIFZMZQH-LWWSYDQCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.471 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.643 |
| Compound Name | (5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8945902 |
| Inchi | InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h7,10-11,17-18H,4-6H2,1-3H3/t10-,11-,14-,15+/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@](C=C2OC1=O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all