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Molecule
Oxypaeoniflorin
CAS: 39011-91-1 · C23H28O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39011-91-1
- Molecular Formula
- C23H28O12
- Molecular Mass
- 496.47 g/mol
Identifiers
CAS Registry Number
39011-91-1
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
FCHVXNVDFYXLIL-WRJNSLSBSA-N
InChI
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
Names and Synonyms
- Oxypaeoniflorin Synonym
- β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl Synonym
- β-D-Glucopyranoside, tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]- Synonym
- 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv. Synonym
- (1aR,2S,3aR,5R,5aR,5bS)-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl β-D-glucopyranoside Synonym
- Oxypaeoniflorin Synonym
- Oxypeoniflorin Synonym
- NSC 258310 Synonym
- Debenzoyl paeoniflorin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.47 g/mol | CAS Common Chemistry |
| 496.46500000000015 g/mol | RDKit | |
| 496.465 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC12C3OC4(O)CC(O3)(C)C2(OC5OC(CO)C(O)C(O)C5O)CC41)C6=CC=C(O)C=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCHVXNVDFYXLIL-WRJNSLSBSA-N | CAS Common Chemistry |
| Name | Oxypaeoniflorin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 184.6 Ų | RDKit |
| LogP | -1.6518999999999995 | RDKit |
| -1.6519 | RDKit | |
| Molar Refractivity | 110.44230000000003 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 496.15807633599985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 496.47 g/mol. Edit any field — others recompute live.
