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Molecule
Typhaneoside
CAS: 104472-68-6 · C34H42O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104472-68-6
- Molecular Formula
- C34H42O20
- Molecular Mass
- 770.69 g/mol
Identifiers
CAS Registry Number
104472-68-6
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChI Key
POMAQDQEVHXLGT-QDYYQVSOSA-N
InChI
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
Names and Synonyms
- Typhaneoside Common Name
- 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- Synonym
- 3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Typhaneoside Synonym
- Isorhamnetin 3-O-2G-rhamnosylrutinoside Synonym
- Isorhamnetin 3-O-(2′′,6′′-di-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 770.69 g/mol | CAS Common Chemistry |
| 770.6900000000005 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(OC)C6 | CAS Common Chemistry |
| InChI | InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POMAQDQEVHXLGT-QDYYQVSOSA-N | CAS Common Chemistry |
| Name | Typhaneoside | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 317.35 Ų | RDKit |
| 313.44 Ų | chempirical lib | |
| LogP | -2.532299999999997 | RDKit |
| -2.5323 | RDKit | |
| Molar Refractivity | 176.3047999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5588 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 770.226943744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 770.69 g/mol. Edit any field — others recompute live.
