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Molecule
Oleuropein
CAS: 32619-42-4 · C25H32O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32619-42-4
- Molecular Formula
- C25H32O13
- Molecular Mass
- 540.52 g/mol
Identifiers
CAS Registry Number
32619-42-4
SMILES
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChI Key
RFWGABANNQMHMZ-ZCHJGGQASA-N
InChI
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Names and Synonyms
- Oleuropein Common Name
- 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)- Synonym
- 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, [2S-(2α,3E,4β)]- Synonym
- Oleuropein Synonym
- 2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(β-D-glucosyloxy)-3,4-dihydro-, 3,4-dihydroxyphenethyl 5-methyl ester Synonym
- Oleoeuropeine Synonym
- Oleuropeine Synonym
- Oleoeuropein Synonym
- Opiace Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.52 g/mol | CAS Common Chemistry |
| 540.5180000000005 g/mol | RDKit | |
| 540.518 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oleuropein | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFWGABANNQMHMZ-ZCHJGGQASA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Oleuropein | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 201.66999999999996 Ų | RDKit |
| 201.67 Ų | RDKit | |
| LogP | -0.6342000000000009 | RDKit |
| -0.6342 | RDKit | |
| Molar Refractivity | 126.12280000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 540.1842910839998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 540.52 g/mol. Edit any field — others recompute live.
