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Molecule
Picroside Ii
CAS: 39012-20-9 · C23H28O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39012-20-9
- Molecular Formula
- C23H28O13
- Molecular Mass
- 512.46 g/mol
Identifiers
CAS Registry Number
39012-20-9
SMILES
COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O
InChI Key
AKNILCMFRRDTEY-UHFFFAOYSA-N
InChI
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3
Names and Synonyms
- Picroside Ii Synonym
- Oxireno[4,5]cyclopenta[1,2-c]pyran, β-D-glucopyranoside deriv. Synonym
- β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl Synonym
- β-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aα,1bβ,2β,5aβ,6β,6aα)]- Synonym
- (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside Synonym
- Picroside II Synonym
- 6-Vanilloylcatalpol Synonym
- Vanilloyl catalpol Synonym
- Ampicoside Synonym
- Kutkin II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.46 g/mol | CAS Common Chemistry |
| 512.4640000000003 g/mol | RDKit | |
| 512.464 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AKNILCMFRRDTEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Picroside II | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 197.13 Ų | RDKit |
| 193.83 Ų | chempirical lib | |
| LogP | -2.0113999999999983 | RDKit |
| -2.0114 | RDKit | |
| Molar Refractivity | 114.3973 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 512.1529909559998 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 |
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200 ppm
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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 = 512.46 g/mol. Edit any field — others recompute live.
