[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate

C18H26O6S — CID 25119749

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H26O6S/c1-4-11(3)17(22)23-9-13-14(19)15(20)16(21)18(24-13)25-12-7-5-10(2)6-8-12/h5-8,11,13-16,18-21H,4,9H2,1-3H3/t11?,13-,14-,15+,16-,18+/m1/s1
InChIKeyWAGNOKCSGUHGKO-TUKSWJKHSA-N
MW370.47 g/mol
LogP1.48
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate (PubChem CID 25119749) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
PubChem CID25119749
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H26O6S/c1-4-11(3)17(22)23-9-13-14(19)15(20)16(21)18(24-13)25-12-7-5-10(2)6-8-12/h5-8,11,13-16,18-21H,4,9H2,1-3H3/t11?,13-,14-,15+,16-,18+/m1/s1
InChIKeyWAGNOKCSGUHGKO-TUKSWJKHSA-N
XLogP1.48
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate with MolForge

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Related Compounds

2-(methoxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258426
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 44409360
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
4-Methylphenyl 1-thio-alpha-D-mannopyranoside
CID 23635454
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
5-Fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 58178537
4,5-Dibutoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 68402807
[4,5-Bis(2,2-dimethylpropanoyloxy)-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 117766973

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate (CID 25119749) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate?
The InChIKey is WAGNOKCSGUHGKO-TUKSWJKHSA-N. The full InChI is InChI=1S/C18H26O6S/c1-4-11(3)17(22)23-9-13-14(19)15(20)16(21)18(24-13)25-12-7-5-10(2)6-8-12/h5-8,11,13-16,18-21H,4,9H2,1-3H3/t11?,13-,14-,15+,16-,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate has a molecular weight of 370.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 25119749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).