Back to Search
Molecule
Procyanidin A2
CAS: 41743-41-3 · C30H24O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41743-41-3
- Molecular Formula
- C30H24O12
- Molecular Mass
- 576.51 g/mol
Identifiers
CAS Registry Number
41743-41-3
SMILES
Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2C1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4
InChI Key
NSEWTSAADLNHNH-OUWOJJBZSA-N
InChI
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29?,30+/m1/s1
Names and Synonyms
- Procyanidin A2 Common Name
- 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,8S,14R,15R)- Synonym
- 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, [2R-(2α,3α,8β,14β,15R*)]- Synonym
- (2R,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol Synonym
- Procyanidin A2 Synonym
- Dimeric catechin Synonym
- Procyanidol A2 Synonym
- Proanthocyanidin A2 Synonym
- (+)-Proanthocyanidin A2 Synonym
- Procyanidin dimer A2 Synonym
- (+)-Epicatechin-(4β-8,2β-O-7)-epicatechin Synonym
- Litchiderm IS 9704 Synonym
- Litchiderm LS 9704 Synonym
- Epicatechin-(4β→8,2β→O→7)-epicatechin Synonym
- Proanthocyandin A-2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.51 g/mol | CAS Common Chemistry |
| 576.5100000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Procyanidin_A2 | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C2=C(OC3(OC4=CC(O)=C5C(OC(C6=CC=C(O)C(O)=C6)C(O)C5)=C4C2C3O)C7=CC=C(O)C(O)=C7)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29?,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSEWTSAADLNHNH-OUWOJJBZSA-N | CAS Common Chemistry |
| Name | Procyanidin A2 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 209.75999999999996 Ų | RDKit |
| 209.76 Ų | RDKit | |
| LogP | 2.7935000000000016 | RDKit |
| 2.7935 | RDKit | |
| Molar Refractivity | 141.28519999999992 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 576.1267762079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
Convert
Quick conversion
MW = 576.51 g/mol. Edit any field — others recompute live.
