Back to Search
Molecule
Benzoyloxypaeoniflorin
CAS: 72896-40-3 · C30H32O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72896-40-3
- Molecular Formula
- C30H32O13
- Molecular Mass
- 600.57 g/mol
Identifiers
CAS Registry Number
72896-40-3
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](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
VIWQCBZFJFSCLC-HRCYFWENSA-N
InChI
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Names and Synonyms
- Benzoyloxypaeoniflorin 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, 6-benzoate 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, 6-benzoate, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]- Synonym
- 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv. Synonym
- Benzoyloxypeoniflorin Synonym
- Benzoyloxypaeoniflorin Synonym
- Oxypeoniflorin 6′-benzoate Synonym
- Oxypaeoniflorin 6′-benzoate Synonym
- β-Benzoyloxypaeoniflorin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 600.57 g/mol | CAS Common Chemistry |
| 600.5730000000004 g/mol | RDKit | |
| 600.573 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C6=CC=C(O)C=C6)C(O)C(O)C1O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VIWQCBZFJFSCLC-HRCYFWENSA-N | CAS Common Chemistry |
| Name | Benzoyloxypaeoniflorin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 190.67 Ų | RDKit |
| LogP | 0.21279999999999955 | RDKit |
| 0.2128 | RDKit | |
| Molar Refractivity | 140.08099999999996 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 600.1842910839999 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 = 600.57 g/mol. Edit any field — others recompute live.
