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

C21H28O5S — CID 56673701

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
SMILESCCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIInChI=1S/C21H28O5S/c1-3-4-13-5-7-14(8-6-13)10-16-12(2)9-17(27-16)21-20(25)19(24)18(23)15(11-22)26-21/h5-9,15,18-25H,3-4,10-11H2,1-2H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyHDZGUPFVEHRNJD-GRARQNNCSA-N
MW392.52 g/mol
LogP2.11
Rot. Bonds6

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol (PubChem CID 56673701) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
PubChem CID56673701
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
SMILESCCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIInChI=1S/C21H28O5S/c1-3-4-13-5-7-14(8-6-13)10-16-12(2)9-17(27-16)21-20(25)19(24)18(23)15(11-22)26-21/h5-9,15,18-25H,3-4,10-11H2,1-2H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyHDZGUPFVEHRNJD-GRARQNNCSA-N
XLogP2.11
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol (CID 56673701) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol is CCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The InChIKey is HDZGUPFVEHRNJD-GRARQNNCSA-N. The full InChI is InChI=1S/C21H28O5S/c1-3-4-13-5-7-14(8-6-13)10-16-12(2)9-17(27-16)21-20(25)19(24)18(23)15(11-22)26-21/h5-9,15,18-25H,3-4,10-11H2,1-2H3/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol has a molecular weight of 392.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-propylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 56673701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).