2-[(1R,4E,6E,10E,14S)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol
PubChem CID: 54586241
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| Compound Synonyms | CHEMBL1761951 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,4E,6E,10E,14S)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OAWYUCSBLMUTFD-IHYVIKNBSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 2-[(1R,4E,6E,10E,14S)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.7344388000000004 |
| Inchi | InChI=1S/C20H32O2/c1-15-7-6-14-20(5)18(22-20)13-10-16(2)9-12-17(11-8-15)19(3,4)21/h7,9,12,18,21H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,17-12+/t18-,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)CC/C(=C/C=C(\CC1)/C(C)(C)O)/C)C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients