(12S)-8-methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene
PubChem CID: 162886251
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-8-methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C21H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYEPDZAEZNKJIE-INIZCTEOSA-N |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (12S)-8-methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.193 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.381648530434783 |
| Inchi | InChI=1S/C21H26O2/c1-11(2)13-7-8-14-15-9-10-16-18(15)20(23-21(16,4)5)19(22-6)17(14)12(13)3/h7-8,11,16H,9-10H2,1-6H3/t16-/m0/s1 |
| Smiles | CC1=C(C=CC2=C3CC[C@H]4C3=C(C(=C12)OC)OC4(C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients