6-Cyclopentyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
PubChem CID: 5316265
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-cyclopentyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C27H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGHCDDIPMDTEIA-UHFFFAOYSA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 6-Cyclopentyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.957906000000001 |
| Inchi | InChI=1S/C27H42O3/c1-16-24-23(30-25(16)29-19-6-4-5-7-19)15-22-20-9-8-17-14-18(28)10-12-26(17,2)21(20)11-13-27(22,24)3/h8,16,18-25,28H,4-7,9-15H2,1-3H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1OC6CCCC6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients