[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162867401
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C29H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOUZXPCOHWEXGD-IIXBXTDBSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -6.013 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.938 |
| Compound Name | [(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 434.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.371394000000001 |
| Inchi | InChI=1S/C29H38O3/c1-6-21(2)8-15-25-22(3)9-16-26-28(4,18-7-19-29(25,26)5)20-32-27(31)17-12-23-10-13-24(30)14-11-23/h6,10-14,17,25-26,30H,1-3,7-9,15-16,18-20H2,4-5H3/b17-12+/t25-,26-,28+,29+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC(=C)C=C)C)COC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inga Umbellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pellia Epiphylla (Plant) Rel Props:Source_db:cmaup_ingredients