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Molecule
Brazilin
CAS: 474-07-7 · C16H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 474-07-7
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
474-07-7
SMILES
Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21
InChI Key
UWHUTZOCTZJUKC-JKSUJKDBSA-N
InChI
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
Names and Synonyms
- Brazilin Synonym
- Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-, (6aS,11bR)- Synonym
- Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-, (6aS-cis)- Synonym
- Brazilin Synonym
- (6aS,11bR)-7,11b-Dihydrobenz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol Synonym
- Brasilin Synonym
- Braziletto Synonym
- Hypernic Extract Synonym
- Limawood Extract Synonym
- Pernambuco Extract Synonym
- Superbresiline Synonym
- (+)-Brazilin Synonym
- NSC 56652 Synonym
- (6AS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brazilin | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWHUTZOCTZJUKC-JKSUJKDBSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | (+)-Brazilin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 1.6148999999999996 | RDKit |
| 1.6149 | RDKit | |
| Molar Refractivity | 73.87020000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 286.08412354800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
