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

C17H24O6S — CID 10784480

IUPACmethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCOC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O6S/c1-11-5-7-13(8-6-11)24(20)15(16(19)21-4)14(18)9-12-10-22-17(2,3)23-12/h5-8,12,14-15,18H,9-10H2,1-4H3/t12-,14+,15?,24-/m0/s1
InChIKeyPJFWZBSKPPIEJW-FEADSRRGSA-N
MW356.44 g/mol
LogP1.55
Rot. Bonds6

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

methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (PubChem CID 10784480) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
PubChem CID10784480
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Namemethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCOC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O6S/c1-11-5-7-13(8-6-11)24(20)15(16(19)21-4)14(18)9-12-10-22-17(2,3)23-12/h5-8,12,14-15,18H,9-10H2,1-4H3/t12-,14+,15?,24-/m0/s1
InChIKeyPJFWZBSKPPIEJW-FEADSRRGSA-N
XLogP1.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (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 methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The IUPAC name of methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (CID 10784480) is methyl (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 methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The canonical SMILES for methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is COC(=O)C([C@H](O)C[C@H]1COC(C)(C)O1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The InChIKey is PJFWZBSKPPIEJW-FEADSRRGSA-N. The full InChI is InChI=1S/C17H24O6S/c1-11-5-7-13(8-6-11)24(20)15(16(19)21-4)14(18)9-12-10-22-17(2,3)23-12/h5-8,12,14-15,18H,9-10H2,1-4H3/t12-,14+,15?,24-/m0/s1.
What are the key properties of methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate has a molecular weight of 356.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is sourced from PubChem (CID 10784480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).