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Molecule
(S,S)-Taddol
CAS: 93379-49-8 · C31H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93379-49-8
- Molecular Formula
- C31H30O4
- Molecular Mass
- 466.58 g/mol
Identifiers
CAS Registry Number
93379-49-8
SMILES
CC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1
InChI Key
OWVIRVJQDVCGQX-NSOVKSMOSA-N
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
Names and Synonyms
- (S,S)-Taddol Synonym
- 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α4,α4,α5,α5-tetraphenyl-, (4S,5S)- Synonym
- 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α,α,α′,α′-tetraphenyl-, (4S-trans)- Synonym
- 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α,α,α′,α′-tetraphenyl-, (4S,5S)- Synonym
- (4S,5S)-2,2-Dimethyl-α4,α4,α5,α5-tetraphenyl-1,3-dioxolane-4,5-dimethanol Synonym
- (S,S)-4,5-Bis(diphenylhydroxymethyl)-2,2-dimethyl-1,3-dioxolane Synonym
- (+)-trans-α,α′-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol) Synonym
- (+)-Taddol I Synonym
- (+)-Taddol Synonym
- (4S,5S)-Taddol Synonym
- (4S,5S)-4,5-Bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane Synonym
- (S,S)-2,2-Dimethyl-α,α,α′,α′-tetraphenyl-1,3-dioxolane-4,5-dimethanol Synonym
- (S,S)-TADDOL Synonym
- (S)-Taddol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.58 g/mol | CAS Common Chemistry |
| 466.57700000000017 g/mol | RDKit | |
| 466.577 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 |
| 5.3787 | RDKit | |
| 5.67 | chempirical lib | |
| Molar Refractivity | 135.59059999999988 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2258 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 466.21440943999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 466.58 g/mol. Edit any field — others recompute live.
