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

C21H28O6S — CID 56666748

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-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)c(OC)c2C)cc1
InChIInChI=1S/C21H28O6S/c1-4-12-5-7-13(8-6-12)9-15-11(2)19(26-3)21(28-15)20-18(25)17(24)16(23)14(10-22)27-20/h5-8,14,16-18,20,22-25H,4,9-10H2,1-3H3/t14-,16-,17+,18-,20-/m1/s1
InChIKeyVJEOLZFQMIWUEA-UVNCQSPWSA-N
MW408.52 g/mol
LogP1.73
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56666748) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-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]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56666748
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-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)c(OC)c2C)cc1
InChIInChI=1S/C21H28O6S/c1-4-12-5-7-13(8-6-12)9-15-11(2)19(26-3)21(28-15)20-18(25)17(24)16(23)14(10-22)27-20/h5-8,14,16-18,20,22-25H,4,9-10H2,1-3H3/t14-,16-,17+,18-,20-/m1/s1
InChIKeyVJEOLZFQMIWUEA-UVNCQSPWSA-N
XLogP1.73
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-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]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56666748) is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-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]-3-methoxy-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]-3-methoxy-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)c(OC)c2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VJEOLZFQMIWUEA-UVNCQSPWSA-N. The full InChI is InChI=1S/C21H28O6S/c1-4-12-5-7-13(8-6-12)9-15-11(2)19(26-3)21(28-15)20-18(25)17(24)16(23)14(10-22)27-20/h5-8,14,16-18,20,22-25H,4,9-10H2,1-3H3/t14-,16-,17+,18-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 408.52 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56666748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).