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Molecule
Hydrindantin Dihydrate
CAS: 5950-69-6 · C18H14O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5950-69-6
- Molecular Formula
- C18H14O8
- Molecular Mass
- 358.30 g/mol
Identifiers
CAS Registry Number
5950-69-6
SMILES
O=C1c2ccccc2C(O)(O)C1(O)C1(O)C(=O)c2ccccc2C1(O)O
InChI Key
QHVADKNWNMILPQ-UHFFFAOYSA-N
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
Names and Synonyms
- Hydrindantin Dihydrate Synonym
- [2,2′-Bi-1H-indene]-1,1′-dione, 2,2′,3,3′-tetrahydro-2,2′,3,3,3′,3′-hexahydroxy- Synonym
- [2,2′-Biindan]-1,1′-dione, 2,2′,3,3,3′,3′-hexahydroxy- Synonym
- [2,2′-Biindan]-1,1′,3,3′-tetrone, 2,2′-dihydroxy-, 1,1′-dihydrate Synonym
- 2,2′,3,3′-Tetrahydro-2,2′,3,3,3′,3′-hexahydroxy[2,2′-bi-1H-indene]-1,1′-dione Synonym
- Hydrindantin dihydrate Synonym
- NSC 108697 Synonym
- 2,3,3-Trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.30 g/mol | CAS Common Chemistry |
| 358.302 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 |
| 155.52 Ų | RDKit | |
| LogP | -1.4836000000000003 | RDKit |
| -1.4836 | RDKit | |
| Molar Refractivity | 83.6758 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 358.06886740799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 358.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H14O8.
