ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate

C23H28O6S — CID 11177970

IUPACethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate
SMILESCCOC(=O)C[C@H]([C@@H](c1ccccc1)S(=O)(=O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H28O6S/c1-4-27-21(24)15-19(20-16-28-23(2,3)29-20)22(17-11-7-5-8-12-17)30(25,26)18-13-9-6-10-14-18/h5-14,19-20,22H,4,15-16H2,1-3H3/t19-,20+,22+/m0/s1
InChIKeyUKRAYQGZLUVDKZ-TUNNFDKTSA-N
MW432.54 g/mol
LogP3.92
Rot. Bonds8

About ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate

ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate (PubChem CID 11177970) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate
PubChem CID11177970
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Nameethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate
SMILESCCOC(=O)C[C@H]([C@@H](c1ccccc1)S(=O)(=O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H28O6S/c1-4-27-21(24)15-19(20-16-28-23(2,3)29-20)22(17-11-7-5-8-12-17)30(25,26)18-13-9-6-10-14-18/h5-14,19-20,22H,4,15-16H2,1-3H3/t19-,20+,22+/m0/s1
InChIKeyUKRAYQGZLUVDKZ-TUNNFDKTSA-N
XLogP3.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid
CID 134498664
Ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
CID 12544063
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate?
The IUPAC name of ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate (CID 11177970) is ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate is CCOC(=O)C[C@H]([C@@H](c1ccccc1)S(=O)(=O)c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate?
The InChIKey is UKRAYQGZLUVDKZ-TUNNFDKTSA-N. The full InChI is InChI=1S/C23H28O6S/c1-4-27-21(24)15-19(20-16-28-23(2,3)29-20)22(17-11-7-5-8-12-17)30(25,26)18-13-9-6-10-14-18/h5-14,19-20,22H,4,15-16H2,1-3H3/t19-,20+,22+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate?
ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate has a molecular weight of 432.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate is sourced from PubChem (CID 11177970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).