Back to Search
Molecule
Mollugin
CAS: 55481-88-4 · C17H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55481-88-4
- Molecular Formula
- C17H16O4
- Molecular Mass
- 284.31 g/mol
Identifiers
CAS Registry Number
55481-88-4
SMILES
COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2
InChI Key
VLGATXOTCNBWIT-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
Names and Synonyms
- Mollugin Common Name
- 2H-Naphtho[1,2-b]pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester Synonym
- Mollugin Synonym
- Rubimaillin Synonym
- SMB 00431 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C(O)=C2C=CC=CC2=C3OC(C=CC31)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLGATXOTCNBWIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5-131 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Mollugin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.516200000000002 | RDKit |
| 3.5162 | RDKit | |
| Molar Refractivity | 80.69330000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 284.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 284.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16O4.
