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Spiro[Isobenzofuran-1(3H),2′-[2H]Pyran]-3′,4′,5′-Triol, 6-[(4-Ethylphenyl)Methyl]-3′,4′,5′,6′-Tetrahydro-6′-(Hydroxymethyl)-, Hydrate (1:1), (1S,3′R,4′S,5′S,6′R)-
CAS: 1201913-82-7 | C22H28O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1201913-82-7
Molecular Formula:
C22H28O7
Molecular Mass:
404.46 g/mol
Names and Synonyms:
Spiro[Isobenzofuran-1(3H),2′-[2H]Pyran]-3′,4′,5′-Triol, 6-[(4-Ethylphenyl)Methyl]-3′,4′,5′,6′-Tetrahydro-6′-(Hydroxymethyl)-, Hydrate (1:1), (1S,3′R,4′S,5′S,6′R)-
Spiro[isobenzofuran-1(3H),2′-[2H]pyran]-3′,4′,5′-triol, 6-[(4-ethylphenyl)methyl]-3′,4′,5′,6′-tetrahydro-6′-(hydroxymethyl)-, hydrate (1:1), (1S,3′R,4′S,5′S,6′R)-
Deberza
Tofogliflozin hydrate
Identifiers:
SMILES:
CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O
InChI:
InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1
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 | 404.46 g/mol | CAS Common Chemistry |
| 404.459 g/mol | RDKit | |
| 404.18350323599986 g/mol | RDKit | |
| Canonical SMILES | O.OCC1OC2(OCC3=CC=C(C=C32)CC4=CC=C(C=C4)CC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXOCGDDVNPDRIW-NHFZGCSJSA-N | CAS Common Chemistry |
| Name | Spiro[isobenzofuran-1(3H),2′-[2H]pyran]-3′,4′,5′-triol, 6-[(4-ethylphenyl)methyl]-3′,4′,5′,6′-tetrahydro-6′-(hydroxymethyl)-, hydrate (1:1), (1S,3′R,4′S,5′S,6′R)- | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 130.88 Ų | RDKit |
| LogP | 0.1718999999999994 | RDKit |
| Molar Refractivity | 105.12800000000003 | RDKit |
