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Molecule
Lancerin
CAS: 81991-99-3 · C19H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81991-99-3
- Molecular Formula
- C19H18O10
- Molecular Mass
- 406.34 g/mol
Identifiers
CAS Registry Number
81991-99-3
SMILES
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChI Key
JUZGXATTXYZBGK-HBVDJMOISA-N
InChI
InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1
Names and Synonyms
- Lancerin Synonym
- 9H-Xanthen-9-one, 4-β-D-glucopyranosyl-1,3,7-trihydroxy- Synonym
- 4-β-D-Glucopyranosyl-1,3,7-trihydroxy-9H-xanthen-9-one Synonym
- Lancerin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.34 g/mol | CAS Common Chemistry |
| 406.3430000000001 g/mol | RDKit | |
| 406.343 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(O)=CC=C2OC=3C1=C(O)C=C(O)C3C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUZGXATTXYZBGK-HBVDJMOISA-N | CAS Common Chemistry |
| Name | Lancerin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 181.04999999999998 Ų | RDKit |
| 181.05 Ų | RDKit | |
| 177.14 Ų | chempirical lib | |
| LogP | -0.4221000000000003 | RDKit |
| -0.4221 | RDKit | |
| Molar Refractivity | 97.7046 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 406.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 406.34 g/mol. Edit any field — others recompute live.
