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Hydrindantin Dihydrate
CAS: 5950-69-6 | C18H14O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5950-69-6
Molecular Formula:
C18H14O8
Molecular Mass:
358.30 g/mol
Names and Synonyms:
Hydrindantin Dihydrate
[2,2′-Bi-1H-indene]-1,1′-dione, 2,2′,3,3′-tetrahydro-2,2′,3,3,3′,3′-hexahydroxy-
[2,2′-Biindan]-1,1′-dione, 2,2′,3,3,3′,3′-hexahydroxy-
[2,2′-Biindan]-1,1′,3,3′-tetrone, 2,2′-dihydroxy-, 1,1′-dihydrate
2,2′,3,3′-Tetrahydro-2,2′,3,3,3′,3′-hexahydroxy[2,2′-bi-1H-indene]-1,1′-dione
Hydrindantin dihydrate
NSC 108697
2,3,3-Trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one
Identifiers:
SMILES:
O=C1c2ccccc2C(O)(O)C1(O)C1(O)C(=O)c2ccccc2C1(O)O
InChI:
InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.30 g/mol | CAS Common Chemistry |
| 358.302 g/mol | RDKit | |
| 358.06886740799996 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(O)(O)C1(O)C3(O)C(=O)C=4C=CC=CC4C3(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H | CAS Common Chemistry |
| InChI Key | InChIKey=QHVADKNWNMILPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydrindantin dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 155.51999999999998 Ų | RDKit |
| LogP | -1.4836000000000003 | RDKit |
| Molar Refractivity | 83.6758 | RDKit |
