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Molecule
Geraniin
CAS: 60976-49-0 · C41H28O27
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60976-49-0
- Molecular Formula
- C41H28O27
- Molecular Mass
- 952.65 g/mol
Identifiers
CAS Registry Number
60976-49-0
SMILES
O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
InChI Key
JQQBXPCJFAKSPG-UHFFFAOYSA-N
InChI
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
Names and Synonyms
- Geraniin Common Name
- β-D-Glucopyranose, cyclic 2→7:4→5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer Synonym
- Geraniin Synonym
- Geraniin (b form) Synonym
- NSC 359346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 952.65 g/mol | CAS Common Chemistry |
| 952.6480000000006 g/mol | RDKit | |
| 952.648 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4OC(=O)C5=CC(O)=C(O)C=6OC7(O)C(=O)C=C(C(=O)OC2C4OC(=O)C8=CC(O)=C(O)C(O)=C8C=9C(O)=C(O)C(O)=CC19)C(C65)C7(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JQQBXPCJFAKSPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Geraniin | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 27 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 450.2500000000001 Ų | RDKit |
| 450.25 Ų | RDKit | |
| LogP | -1.1015000000000008 | RDKit |
| -1.1015 | RDKit | |
| Molar Refractivity | 204.2982 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2195 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 952.0817956360002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 952.65 g/mol. Edit any field — others recompute live.
