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25,26,27,28-Tetrahydroxycalix[4]Arene
CAS: 74568-07-3 | C28H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74568-07-3
Molecular Formula:
C28H24O4
Molecular Mass:
424.50 g/mol
Names and Synonyms:
25,26,27,28-Tetrahydroxycalix[4]Arene
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrol
25,26,27,28-Tetrahydroxycalix[4]arene
Calix[4]arene-25,26,27,28-tetrol
Calix[4]arenetetrol
Calix[4]arene
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,25,26,27-tetrol
CALX 4
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17,25,27-tetrol
Identifiers:
SMILES:
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChI:
InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2
Key Properties
Melting Point
313 °C
CAS Common Chemistry
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 | 424.50 g/mol | CAS Common Chemistry |
| 424.4960000000002 g/mol | RDKit | |
| 424.16745924799994 g/mol | RDKit | |
| Canonical SMILES | OC=1C2=CC=CC1CC3=CC=CC(=C3O)CC=4C=CC=C(C4O)CC=5C=CC=C(C5O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPNHVQZZPXPQOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313 °C | CAS Common Chemistry |
| Name | 25,26,27,28-Tetrahydroxycalix[4]arene | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 5.185600000000006 | RDKit |
| Molar Refractivity | 123.65120000000002 | RDKit |
