5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-methoxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 155569319
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| Compound Synonyms | CHEMBL4592733 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-methoxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C29H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSOVEMCKRGDLJF-QJCGVCPMSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.809 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.102 |
| Compound Name | 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-methoxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.755680942857146 |
| Inchi | InChI=1S/C29H42O6/c1-15(2)12-20(21-25(33)16(13-30)24(32)17(14-31)26(21)34)28(5)10-8-19-23(28)22-18(27(22,3)4)9-11-29(19,6)35-7/h13-15,18-20,22-23,32-34H,8-12H2,1-7H3/t18-,19-,20-,22-,23-,28-,29-/m1/s1 |
| Smiles | CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients