(6R,6aR,8S,10aS)-4,6,8-trihydroxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
PubChem CID: 12148908
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6R,6aR,8S,10aS)-4,6,8-trihydroxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJKPKHCYTDHLAE-RDOJZNBBSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.411 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.59 |
| Compound Name | (6R,6aR,8S,10aS)-4,6,8-trihydroxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.118621800000001 |
| Inchi | InChI=1S/C20H28O5/c1-10(2)12-8-11(9-21)14-16(15(12)23)25-18(24)17-19(3,4)13(22)6-7-20(14,17)5/h8-10,13,17-18,22-24H,6-7H2,1-5H3/t13-,17-,18+,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CC[C@@H](C([C@@H]3[C@@H](O2)O)(C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients