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

C21H28O5S — CID 56670175

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-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(C)c2C)cc1
InChIInChI=1S/C21H28O5S/c1-4-13-5-7-14(8-6-13)9-16-11(2)12(3)21(27-16)20-19(25)18(24)17(23)15(10-22)26-20/h5-8,15,17-20,22-25H,4,9-10H2,1-3H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyTWEWMTALRDAMPI-XIKSMUEASA-N
MW392.52 g/mol
LogP2.03
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56670175) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56670175
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-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(C)c2C)cc1
InChIInChI=1S/C21H28O5S/c1-4-13-5-7-14(8-6-13)9-16-11(2)12(3)21(27-16)20-19(25)18(24)17(23)15(10-22)26-20/h5-8,15,17-20,22-25H,4,9-10H2,1-3H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyTWEWMTALRDAMPI-XIKSMUEASA-N
XLogP2.03
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56670175) is (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-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]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-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(C)c2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is TWEWMTALRDAMPI-XIKSMUEASA-N. The full InChI is InChI=1S/C21H28O5S/c1-4-13-5-7-14(8-6-13)9-16-11(2)12(3)21(27-16)20-19(25)18(24)17(23)15(10-22)26-20/h5-8,15,17-20,22-25H,4,9-10H2,1-3H3/t15-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 392.52 g/mol, XLogP of 2.03, 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]-3,4-dimethylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56670175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).