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Molecule
Theaflavin
CAS: 4670-05-7 · C29H24O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4670-05-7
- Molecular Formula
- C29H24O12
- Molecular Mass
- 564.50 g/mol
Identifiers
CAS Registry Number
4670-05-7
SMILES
O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChI Key
IPMYMEWFZKHGAX-ZKSIBHASSA-N
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Names and Synonyms
- Theaflavin Common Name
- 5H-Benzocyclohepten-5-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy- Synonym
- Theaflavin Synonym
- Theaflavine Synonym
- 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)- Synonym
- 5H-Benzocyclohepten-5-one, 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-, [2R-[2α(2R*,3R*),3α]]- Synonym
- 1,8-Bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5H-benzocyclohepten-5-one Synonym
- (-)-Theaflavin Synonym
- Theaflavin 1 Synonym
- Xiayie Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.50 g/mol | CAS Common Chemistry |
| 564.4990000000003 g/mol | RDKit | |
| 564.499 g/mol | RDKit | |
| 565.507 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Theaflavin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=CC(=CC=2C1=C(O)C(O)=CC2C3OC=4C=C(O)C=C(O)C4CC3O)C5OC=6C=C(O)C=C(O)C6CC5O | CAS Common Chemistry |
| InChI | InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPMYMEWFZKHGAX-ZKSIBHASSA-N | CAS Common Chemistry |
| Melting Point | 237-240 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Theaflavin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 217.59999999999997 Ų | RDKit |
| 217.6 Ų | RDKit | |
| LogP | 2.2134 | RDKit |
| Molar Refractivity | 140.91519999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| Exact Mass | 564.1267762079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
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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 = 564.50 g/mol. Edit any field — others recompute live.
