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

C20H30O6S — CID 10692268

IUPACtert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCc1ccc([S@](=O)C(C(=O)OC(C)(C)C)[C@H](O)C[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C20H30O6S/c1-13-7-9-15(10-8-13)27(23)17(18(22)26-19(2,3)4)16(21)11-14-12-24-20(5,6)25-14/h7-10,14,16-17,21H,11-12H2,1-6H3/t14-,16+,17?,27-/m0/s1
InChIKeyNZCCLHRBBMHUSS-MEBQZXCKSA-N
MW398.52 g/mol
LogP2.72
Rot. Bonds6

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

tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (PubChem CID 10692268) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
PubChem CID10692268
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Nametert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
SMILESCc1ccc([S@](=O)C(C(=O)OC(C)(C)C)[C@H](O)C[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C20H30O6S/c1-13-7-9-15(10-8-13)27(23)17(18(22)26-19(2,3)4)16(21)11-14-12-24-20(5,6)25-14/h7-10,14,16-17,21H,11-12H2,1-6H3/t14-,16+,17?,27-/m0/s1
InChIKeyNZCCLHRBBMHUSS-MEBQZXCKSA-N
XLogP2.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (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
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
[(4R,6S)-2,2-dimethyl-6-(toluene-4-sulfonyloxymethyl)-[1,3]dioxan-4-yl]-acetic acid t-butyl ester
CID 15094925
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 tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The IUPAC name of tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate (CID 10692268) is tert-butyl (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 tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The canonical SMILES for tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is Cc1ccc([S@](=O)C(C(=O)OC(C)(C)C)[C@H](O)C[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
The InChIKey is NZCCLHRBBMHUSS-MEBQZXCKSA-N. The full InChI is InChI=1S/C20H30O6S/c1-13-7-9-15(10-8-13)27(23)17(18(22)26-19(2,3)4)16(21)11-14-12-24-20(5,6)25-14/h7-10,14,16-17,21H,11-12H2,1-6H3/t14-,16+,17?,27-/m0/s1.
What are the key properties of tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate?
tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate has a molecular weight of 398.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate is sourced from PubChem (CID 10692268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).