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Molecule
2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-5,7-Dihydroxy-2H-1-Benzopyran-3-Yl]Oxy]-3,4-Dihydro-2H-1-Benzopyran-3,4,5,7-Tetrol
CAS: 4852-22-6 · C30H26O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4852-22-6
- Molecular Formula
- C30H26O13
- Molecular Mass
- 594.53 g/mol
Identifiers
CAS Registry Number
4852-22-6
SMILES
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C(O)C1O)C2
InChI Key
HGVVOUNEGQIPMS-UHFFFAOYSA-N
InChI
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
Names and Synonyms
- 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-5,7-Dihydroxy-2H-1-Benzopyran-3-Yl]Oxy]-3,4-Dihydro-2H-1-Benzopyran-3,4,5,7-Tetrol Synonym
- 2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro- Synonym
- 3,3′,4,4′,5,7-Flavanhexol, 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl]oxy]- Synonym
- 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol Synonym
- 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.53 g/mol | CAS Common Chemistry |
| 594.5250000000003 g/mol | RDKit | |
| 594.525 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(OC4(OC=5C=C(O)C=C(O)C5C(O)C4O)C6=CC=C(O)C(O)=C6)C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGVVOUNEGQIPMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 229.98999999999995 Ų | RDKit |
| 229.99 Ų | RDKit | |
| LogP | 2.732700000000002 | RDKit |
| 2.7327 | RDKit | |
| Molar Refractivity | 144.30499999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 594.137340892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 594.53 g/mol. Edit any field — others recompute live.
