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Molecule
Benzoylpaeoniflorin
CAS: 38642-49-8 · C30H32O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38642-49-8
- Molecular Formula
- C30H32O12
- Molecular Mass
- 584.57 g/mol
Identifiers
CAS Registry Number
38642-49-8
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
LATYEZNGPQKAIK-HRCYFWENSA-N
InChI
InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Names and Synonyms
- Benzoylpaeoniflorin Synonym
- β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate Synonym
- β-D-Glucopyranoside, 5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]- Synonym
- 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv. Synonym
- Benzoylpaeoniflorin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.57 g/mol | CAS Common Chemistry |
| 584.5740000000004 g/mol | RDKit | |
| 584.574 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LATYEZNGPQKAIK-HRCYFWENSA-N | CAS Common Chemistry |
| Name | Benzoylpaeoniflorin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 170.44 Ų | RDKit |
| LogP | 0.5071999999999997 | RDKit |
| 0.5072 | RDKit | |
| Molar Refractivity | 138.4162 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 584.1893764639999 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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| 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 = 584.57 g/mol. Edit any field — others recompute live.
