(2S)-2,6,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene
PubChem CID: 162917147
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene |
| Prediction Hob | 1.0 |
| Xlogp | 9.2 |
| Molecular Formula | C28H40O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHCAVZYPOPAWQX-OBLZIOOISA-N |
| Fcsp3 | 0.5 |
| Logs | -6.883 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.042 |
| Compound Name | (2S)-2,6,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.308 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.654590848275864 |
| Inchi | InChI=1S/C28H40O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-28(7)18-16-26-20-24(5)19-25(6)27(26)29-28/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t28-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1)C=C[C@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients