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Methylophiopogonanone A
CAS: 74805-92-8 | C19H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74805-92-8
Molecular Formula:
C19H18O6
Molecular Mass:
342.35 g/mol
Names and Synonyms:
Methylophiopogonanone A
4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (3R)-
(3R)-3-(1,3-Benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one
Methylophiopogonanone A
NE-III
R-Methylophiopogonanone A
Identifiers:
SMILES:
Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2
InChI:
InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/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 | 342.35 g/mol | CAS Common Chemistry |
| 342.34700000000015 g/mol | RDKit | |
| 342.11033829599995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=C(C(O)=C(C2OCC1CC3=CC=C4OCOC4=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BXTNNJIQILYHJB-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | Methylophiopogonanone A | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.22000000000001 Ų | RDKit |
| LogP | 2.877340000000001 | RDKit |
| Molar Refractivity | 88.83010000000004 | RDKit |
