Officinaruminane B
PubChem CID: 102004698
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| Compound Synonyms | Officinaruminane B, 1246282-67-6, HY-N10892, FS-7903, DA-56399, CS-0637329, 1-[4-(4-methylpent-3-en-1-yl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C29H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXIXBHMKUKUWCV-UHFFFAOYSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -6.666 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.355 |
| Compound Name | Officinaruminane B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.678457200000001 |
| Inchi | InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3 |
| Smiles | CC(=CCCC1=CCC(C(C1)CCC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients