(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol

C22H32O12S — CID 177398043

IUPAC(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C22H32O12S/c1-9-2-4-10(5-3-9)35-22-18(29)19(34-21-17(28)15(26)12(6-23)32-21)13(8-31-22)33-20-16(27)14(25)11(24)7-30-20/h2-5,11-29H,6-8H2,1H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeySLEQEOBMLZKQAV-XZEVIWEQSA-N
MW520.55 g/mol
LogP-2.55
Rot. Bonds7

About (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 177398043) has the molecular formula C22H32O12S and a molecular weight of 520.55 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID177398043
Molecular FormulaC22H32O12S
Molecular Weight520.55 g/mol
Exact Mass520.16
IUPAC Name(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C22H32O12S/c1-9-2-4-10(5-3-9)35-22-18(29)19(34-21-17(28)15(26)12(6-23)32-21)13(8-31-22)33-20-16(27)14(25)11(24)7-30-20/h2-5,11-29H,6-8H2,1H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeySLEQEOBMLZKQAV-XZEVIWEQSA-N
XLogP-2.55
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 5-2.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol (CID 177398043) is (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol is Cc1ccc(S[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is SLEQEOBMLZKQAV-XZEVIWEQSA-N. The full InChI is InChI=1S/C22H32O12S/c1-9-2-4-10(5-3-9)35-22-18(29)19(34-21-17(28)15(26)12(6-23)32-21)13(8-31-22)33-20-16(27)14(25)11(24)7-30-20/h2-5,11-29H,6-8H2,1H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 520.55 g/mol, XLogP of -2.55, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 177398043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).