(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C20H25NO5S — CID 58696035

IUPAC(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cccnc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H25NO5S/c1-2-12-5-7-13(8-6-12)10-14-4-3-9-21-19(14)26-20-18(25)17(24)16(23)15(11-22)27-20/h3-9,15-18,20,22-25H,2,10-11H2,1H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyWQCRKEDHGVHKMX-BFMVXSJESA-N
MW391.49 g/mol
LogP1.13
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 58696035) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID58696035
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cccnc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H25NO5S/c1-2-12-5-7-13(8-6-12)10-14-4-3-9-21-19(14)26-20-18(25)17(24)16(23)15(11-22)27-20/h3-9,15-18,20,22-25H,2,10-11H2,1H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyWQCRKEDHGVHKMX-BFMVXSJESA-N
XLogP1.13
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide
CID 11293816
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
(2R,3R,4S,5S,6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696070
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(4-methoxyphenyl)methyl]-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 58696057
2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072807
(2S,3R,4S,5S,6S)-2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69199698
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
CID 59771444
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate
CID 90425314
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
CID 68986245

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 58696035) is (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol is CCc1ccc(Cc2cccnc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is WQCRKEDHGVHKMX-BFMVXSJESA-N. The full InChI is InChI=1S/C20H25NO5S/c1-2-12-5-7-13(8-6-12)10-14-4-3-9-21-19(14)26-20-18(25)17(24)16(23)15(11-22)27-20/h3-9,15-18,20,22-25H,2,10-11H2,1H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 391.49 g/mol, XLogP of 1.13, 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-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 58696035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).