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

C22H30O5S — CID 56670174

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30O5S/c1-12-9-17(21-20(26)19(25)18(24)15(11-23)27-21)28-16(12)10-13-5-7-14(8-6-13)22(2,3)4/h5-9,15,18-21,23-26H,10-11H2,1-4H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJRMIAXVGZDIABG-GRARQNNCSA-N
MW406.54 g/mol
LogP2.46
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56670174) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56670174
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30O5S/c1-12-9-17(21-20(26)19(25)18(24)15(11-23)27-21)28-16(12)10-13-5-7-14(8-6-13)22(2,3)4/h5-9,15,18-21,23-26H,10-11H2,1-4H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJRMIAXVGZDIABG-GRARQNNCSA-N
XLogP2.46
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56670174) is (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JRMIAXVGZDIABG-GRARQNNCSA-N. The full InChI is InChI=1S/C22H30O5S/c1-12-9-17(21-20(26)19(25)18(24)15(11-23)27-21)28-16(12)10-13-5-7-14(8-6-13)22(2,3)4/h5-9,15,18-21,23-26H,10-11H2,1-4H3/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.54 g/mol, XLogP of 2.46, 4 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-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56670174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).