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(S,S)-Taddol
CAS: 93379-49-8 | C31H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93379-49-8
Molecular Formula:
C31H30O4
Molecular Mass:
466.58 g/mol
Names and Synonyms:
(S,S)-Taddol
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α4,α4,α5,α5-tetraphenyl-, (4S,5S)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α,α,α′,α′-tetraphenyl-, (4S-trans)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α,α,α′,α′-tetraphenyl-, (4S,5S)-
(4S,5S)-2,2-Dimethyl-α4,α4,α5,α5-tetraphenyl-1,3-dioxolane-4,5-dimethanol
(S,S)-4,5-Bis(diphenylhydroxymethyl)-2,2-dimethyl-1,3-dioxolane
(+)-trans-α,α′-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)
(+)-Taddol I
(+)-Taddol
(4S,5S)-Taddol
(4S,5S)-4,5-Bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane
(S,S)-2,2-Dimethyl-α,α,α′,α′-tetraphenyl-1,3-dioxolane-4,5-dimethanol
(S,S)-TADDOL
(S)-Taddol
Identifiers:
SMILES:
CC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1
InChI:
InChI=1S/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m0/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 | 466.58 g/mol | CAS Common Chemistry |
| 466.57700000000017 g/mol | RDKit | |
| 466.21440943999994 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C3OC(OC3C(O)(C=4C=CC=CC4)C=5C=CC=CC5)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWVIRVJQDVCGQX-NSOVKSMOSA-N | CAS Common Chemistry |
| Name | (S,S)-TADDOL | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 5.378700000000006 | RDKit |
| Molar Refractivity | 135.59059999999988 | RDKit |
