(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol

C21H26O5S — CID 24822185

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C21H26O5S/c1-11-3-5-13(6-4-11)8-14-9-15(16(23)7-12(14)2)21-20(26)19(25)18(24)17(10-22)27-21/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyOPAIOJVISJIUAH-ADAARDCZSA-N
MW390.50 g/mol
LogP1.83
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol (PubChem CID 24822185) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol
PubChem CID24822185
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C21H26O5S/c1-11-3-5-13(6-4-11)8-14-9-15(16(23)7-12(14)2)21-20(26)19(25)18(24)17(10-22)27-21/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyOPAIOJVISJIUAH-ADAARDCZSA-N
XLogP1.83
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol (CID 24822185) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol is Cc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol?
The InChIKey is OPAIOJVISJIUAH-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O5S/c1-11-3-5-13(6-4-11)8-14-9-15(16(23)7-12(14)2)21-20(26)19(25)18(24)17(10-22)27-21/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol has a molecular weight of 390.50 g/mol, XLogP of 1.83, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thiane-3,4,5-triol is sourced from PubChem (CID 24822185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).