1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde
PubChem CID: 5387650
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| Compound Synonyms | NSC625549, NSC-625549, 1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde, 1-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydro-3a(1H)-azulenecarbaldehyde |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNVGNPVDYXWYIA-IDUWFGFVSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.899 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.511 |
| Compound Name | 1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4469264 |
| Inchi | InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7- |
| Smiles | CC1CC2(CC(=CCCC2C1(CC/C(=C/CO)/CO)CO)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients