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Molecule
Hinokiflavone
CAS: 19202-36-9 · C30H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19202-36-9
- Molecular Formula
- C30H18O10
- Molecular Mass
- 538.46 g/mol
Identifiers
CAS Registry Number
19202-36-9
SMILES
O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
InChI Key
WTDHMFBJQJSTMH-UHFFFAOYSA-N
InChI
InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H
Names and Synonyms
- Hinokiflavone Common Name
- 4H-1-Benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Flavone, 4′,5,5′′,7,7′′-pentahydroxy-4′′′,6-oxydi- Synonym
- Hinokiflavone Synonym
- 6-[4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.46 g/mol | CAS Common Chemistry |
| 538.4640000000003 g/mol | RDKit | |
| 538.464 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4=C(O)C=C5OC(=CC(=O)C5=C4O)C=6C=CC(O)=CC6)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H | CAS Common Chemistry |
| InChI Key | InChIKey=WTDHMFBJQJSTMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C | CAS Common Chemistry |
| Name | Hinokiflavone | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 170.79999999999998 Ų | RDKit |
| 170.8 Ų | RDKit | |
| 162.98 Ų | chempirical lib | |
| LogP | 5.553700000000005 | RDKit |
| 5.5537 | RDKit | |
| Molar Refractivity | 144.23799999999991 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 538.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 538.46 g/mol. Edit any field — others recompute live.
