ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate

C18H26O6S — CID 10737904

IUPACethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCCOC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O6S/c1-5-22-17(20)16(25(21)14-8-6-12(2)7-9-14)15(19)10-13-11-23-18(3,4)24-13/h6-9,13,15-16,19H,5,10-11H2,1-4H3/t13-,15+,16?,25-/m0/s1
InChIKeyFTBRHKJHMISRJN-MFXQBXFFSA-N
MW370.47 g/mol
LogP1.94
Rot. Bonds7

About ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate

ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (PubChem CID 10737904) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
PubChem CID10737904
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Nameethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCCOC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O6S/c1-5-22-17(20)16(25(21)14-8-6-12(2)7-9-14)15(19)10-13-11-23-18(3,4)24-13/h6-9,13,15-16,19H,5,10-11H2,1-4H3/t13-,15+,16?,25-/m0/s1
InChIKeyFTBRHKJHMISRJN-MFXQBXFFSA-N
XLogP1.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671021
tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 11530892
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
Tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
CID 14852579
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The IUPAC name of ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (CID 10737904) is ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate.
What is the SMILES notation for ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The canonical SMILES for ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is CCOC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The InChIKey is FTBRHKJHMISRJN-MFXQBXFFSA-N. The full InChI is InChI=1S/C18H26O6S/c1-5-22-17(20)16(25(21)14-8-6-12(2)7-9-14)15(19)10-13-11-23-18(3,4)24-13/h6-9,13,15-16,19H,5,10-11H2,1-4H3/t13-,15+,16?,25-/m0/s1.
What are the key properties of ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate has a molecular weight of 370.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is sourced from PubChem (CID 10737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).