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Molecule
Procyanidin C1
CAS: 37064-30-5 · C45H38O18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37064-30-5
- Molecular Formula
- C45H38O18
- Molecular Mass
- 866.78 g/mol
Identifiers
CAS Registry Number
37064-30-5
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChI Key
MOJZMWJRUKIQGL-XILRTYJMSA-N
InChI
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
Names and Synonyms
- Procyanidin C1 Common Name
- [4,8′:4′,8′′-Ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-, (2R,2′R,2′′R,3R,3′R,3′′R,4R,4′S)- Synonym
- [4,8′:4′,8′′-Ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]- Synonym
- (2R,2′R,2′′R,3R,3′R,3′′R,4R,4′S)-2,2′,2′′-Tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro[4,8′:4′,8′′-ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol Synonym
- Procyanidin C1 Synonym
- Procyanidol C1 Synonym
- Proanthocyanidin C1 Synonym
- Cinnamtannin A1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 866.78 g/mol | CAS Common Chemistry |
| 866.7810000000004 g/mol | RDKit | |
| 866.781 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C4=C(O)C=C(O)C5=C4OC(C6=CC=C(O)C(O)=C6)C(O)C5C=7C(O)=CC(O)=C8C7OC(C9=CC=C(O)C(O)=C9)C(O)C8)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOJZMWJRUKIQGL-XILRTYJMSA-N | CAS Common Chemistry |
| Name | Procyanidin C1 | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 331.14000000000004 Ų | RDKit |
| 331.14 Ų | RDKit | |
| LogP | 4.443900000000016 | RDKit |
| 4.4439 | RDKit | |
| Molar Refractivity | 214.14699999999982 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 866.2058143760001 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 |
|---|
200 ppm
180
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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 = 866.78 g/mol. Edit any field — others recompute live.
