(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H26O5S — CID 56683665

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIInChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)9-15-11(2)8-16(26-15)20-19(24)18(23)17(22)14(10-21)25-20/h4-8,14,17-24H,3,9-10H2,1-2H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyQACWTFAADVHMKJ-QSWMPLQWSA-N
MW378.49 g/mol
LogP1.72
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56683665) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56683665
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIInChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)9-15-11(2)8-16(26-15)20-19(24)18(23)17(22)14(10-21)25-20/h4-8,14,17-24H,3,9-10H2,1-2H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyQACWTFAADVHMKJ-QSWMPLQWSA-N
XLogP1.72
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56683665) is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QACWTFAADVHMKJ-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)9-15-11(2)8-16(26-15)20-19(24)18(23)17(22)14(10-21)25-20/h4-8,14,17-24H,3,9-10H2,1-2H3/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 378.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56683665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).