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Molecule
Genipin
CAS: 6902-77-8 · C11H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6902-77-8
- Molecular Formula
- C11H14O5
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
6902-77-8
SMILES
COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12
InChI Key
AZKVWQKMDGGDSV-BCMRRPTOSA-N
InChI
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
Names and Synonyms
- Genipin Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1,4aα,5,7aα-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester Synonym
- Genipin Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, [1R-(1α,4aα,7aα)]- Synonym
- (+)-Genipin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.228 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Genipin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(O)C2C(=CCC12)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZKVWQKMDGGDSV-BCMRRPTOSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C @ Solvent: Diethyl ether, Methanol | CAS Common Chemistry |
| Name | (+)-Genipin | CAS Common Chemistry |
| Genipin | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | -0.0532999999999999 | RDKit |
| -0.0533 | RDKit | |
| Molar Refractivity | 53.95660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 226.084123548 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
0 ppm
| 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.
External Resources
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MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O5.
