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Methylophiopogonanone B
CAS: 74805-91-7 | C19H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74805-91-7
Molecular Formula:
C19H20O5
Molecular Mass:
328.36 g/mol
Names and Synonyms:
Methylophiopogonanone B
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-, (3R)-
(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one
Methylophiopogonanone B
NE-IV
R-Methylophiopogonanone B
Identifiers:
SMILES:
COc1ccc(C[C@@H]2COc3c(C)c(O)c(C)c(O)c3C2=O)cc1
InChI:
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1
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 | 328.36 g/mol | CAS Common Chemistry |
| 328.36400000000003 g/mol | RDKit | |
| 328.13107374 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=C(C(O)=C(C2OCC1CC3=CC=C(OC)C=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFMAZRUMVFVHLY-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | Methylophiopogonanone B | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 3.1572400000000016 | RDKit |
| Molar Refractivity | 89.25910000000002 | RDKit |
