2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid

C21H30O12S — CID 492474

IUPAC2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
SMILESCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CSC(C3=CC=CC=C3)C(=O)O)O)O)O)O)O
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+/m1/s1
InChIKeyJCKWTMKGJNVUDT-DMXCSQHRSA-N
MW506.50 g/mol
LogP-2.10
Rot. Bonds9

About 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid

2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid (PubChem CID 492474) has the molecular formula C21H30O12S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,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-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid
PubChem CID492474
Molecular FormulaC21H30O12S
Molecular Weight506.50 g/mol
Exact Mass506.15
IUPAC Name2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
SMILESCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CSC(C3=CC=CC=C3)C(=O)O)O)O)O)O)O
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+/m1/s1
InChIKeyJCKWTMKGJNVUDT-DMXCSQHRSA-N
XLogP-2.10
TPSA221.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity649

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 5-2.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid?
The IUPAC name of 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid (CID 492474) is 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,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-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid?
The canonical SMILES for 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid is CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CSC(C3=CC=CC=C3)C(=O)O)O)O)O)O)O.
What is the InChIKey of 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid?
The InChIKey is JCKWTMKGJNVUDT-DMXCSQHRSA-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+/m1/s1.
What are the key properties of 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid?
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid has a molecular weight of 506.50 g/mol, XLogP of -2.10, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid is sourced from PubChem (CID 492474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).