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Molecule
Theaflavin 3
CAS: 30462-35-2 · C43H32O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30462-35-2
- Molecular Formula
- C43H32O20
- Molecular Mass
- 868.71 g/mol
Identifiers
CAS Registry Number
30462-35-2
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChI Key
ZEASWHWETFMWCV-ISBUVJFSSA-N
InChI
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1
Names and Synonyms
- Theaflavin 3 Synonym
- Benzoic acid, 3,4,5-trihydroxy-, 1,1′-[(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl]] ester Synonym
- Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester, [2R-[2α(2R*,3R*),3α]]- Synonym
- Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester Synonym
- Theaflavin 3,3′-digallate Synonym
- Theaflavin 3,3′-di-O-gallate Synonym
- Theaflavin 3 Synonym
- TF3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 868.71 g/mol | CAS Common Chemistry |
| 868.7090000000003 g/mol | RDKit | |
| 868.709 g/mol | RDKit | |
| 869.717 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 | CAS Common Chemistry |
| InChI | InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEASWHWETFMWCV-ISBUVJFSSA-N | CAS Common Chemistry |
| Name | Theaflavin 3 | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 351.12 Ų | RDKit |
| LogP | 4.176400000000011 | RDKit |
| 4.1764 | RDKit | |
| Molar Refractivity | 210.1813999999999 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1395 | RDKit |
| Exact Mass | 868.1486934240002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 868.71 g/mol. Edit any field — others recompute live.
