2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid

C21H30O12S — CID 90664103

IUPAC2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)O)c3ccccc3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30O12S/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29)/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-/m0/s1
InChIKeyJCKWTMKGJNVUDT-FALSLOCNSA-N
MW506.53 g/mol
LogP-2.18
Rot. Bonds9

About 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid

2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid (PubChem CID 90664103) has the molecular formula C21H30O12S and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
PubChem CID90664103
Molecular FormulaC21H30O12S
Molecular Weight506.53 g/mol
Exact Mass506.15
IUPAC Name2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)O)c3ccccc3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30O12S/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29)/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-/m0/s1
InChIKeyJCKWTMKGJNVUDT-FALSLOCNSA-N
XLogP-2.18
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 5-2.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid with MolForge

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Related Compounds

(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583
(2S,4R,5S)-5-[(2S,3S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 71165824
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyacetic acid
CID 101103369
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane
CID 161109188

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid (CID 90664103) is 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid is CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)O)c3ccccc3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid?
The InChIKey is JCKWTMKGJNVUDT-FALSLOCNSA-N. The full InChI is InChI=1S/C21H30O12S/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29)/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-/m0/s1.
What are the key properties of 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid?
2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid has a molecular weight of 506.53 g/mol, XLogP of -2.18, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 90664103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).