(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5315483
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| Compound Synonyms | bornyl ferulate, (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 90411-21-5, MLS000863597, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (-)-bornyl ferulate, SMR000440755, MEGxp0_001574, CHEMBL1584796, ACon1_000051, BDBM58171, cid_5315483, CHEBI:157707, DTXSID201345578, HMS2270K19, AKOS040734116, NCGC00168841-01, NCGC00168841-03, DB-246512, BRD-A17245286-001-01-2, (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-bornyl ester, (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate, (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | COccc/C=C/C=O)OCCCCC5C)CC5)))C)C)))))))))ccc6O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CCC1C2 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2CCC1C2 |
| Inchi Key | PKAIECBWQZFYRP-SOFGYWHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | bornyl ferulate |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+ |
| Smiles | CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Verbesina Encelioides (Plant) Rel Props:Reference:ISBN:9788185042114