tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate

C17H26O7S — CID 11530892

IUPACtert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26O7S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14(19)9-13(18)10-16(20)24-17(2,3)4/h5-8,13-14,18-19H,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyKQJOTSADHOBPCN-KGLIPLIRSA-N
MW374.46 g/mol
LogP1.54
Rot. Bonds8

About tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate

tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate (PubChem CID 11530892) has the molecular formula C17H26O7S and a molecular weight of 374.46 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate
PubChem CID11530892
Molecular FormulaC17H26O7S
Molecular Weight374.46 g/mol
Exact Mass374.14
IUPAC Nametert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26O7S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14(19)9-13(18)10-16(20)24-17(2,3)4/h5-8,13-14,18-19H,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyKQJOTSADHOBPCN-KGLIPLIRSA-N
XLogP1.54
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
6-O-Tosyl-D-glucose
CID 88663681
methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate
CID 10833240
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 91330149
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
CID 139190053
[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10917462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate (CID 11530892) is tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate is Cc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate?
The InChIKey is KQJOTSADHOBPCN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26O7S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14(19)9-13(18)10-16(20)24-17(2,3)4/h5-8,13-14,18-19H,9-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate?
tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate has a molecular weight of 374.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfonyloxyhexanoate is sourced from PubChem (CID 11530892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).