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Molecule
Pectolinarin
CAS: 28978-02-1 · C29H34O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28978-02-1
- Molecular Formula
- C29H34O15
- Molecular Mass
- 622.58 g/mol
Identifiers
CAS Registry Number
28978-02-1
SMILES
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChI Key
DUXQKCCELUKXOE-CBBZIXHGSA-N
InChI
InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
Names and Synonyms
- Pectolinarin Common Name
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)- Synonym
- Pectolinaroside Synonym
- Pectolinarin Synonym
- 7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.58 g/mol | CAS Common Chemistry |
| 622.5760000000002 g/mol | RDKit | |
| 622.576 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pectolinarin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(OC)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUXQKCCELUKXOE-CBBZIXHGSA-N | CAS Common Chemistry |
| Name | Pectolinarin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 227.2 Ų | RDKit |
| 223.29 Ų | chempirical lib | |
| LogP | -0.7866999999999995 | RDKit |
| -0.7867 | RDKit | |
| Molar Refractivity | 148.30559999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 622.1897703879999 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
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 = 622.58 g/mol. Edit any field — others recompute live.
