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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
Names and Synonyms:
Mollugin
2H-Naphtho[1,2-b]pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester
Mollugin
Rubimaillin
SMB 00431
Identifiers:
SMILES:
COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2
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
Key Properties
Melting Point
129.5-131 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| 284.104858992 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 |
| LogP | 3.516200000000002 | RDKit |
| Molar Refractivity | 80.69330000000002 | RDKit |
