(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C22H28O10S — CID 72701532

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccc4ccccc4c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28O10S/c23-8-13-15(25)16(26)18(28)21(30-13)32-20-14(9-24)31-22(19(29)17(20)27)33-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-29H,8-9H2/t13-,14-,15+,16+,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyZEEIREUOLUEAPU-LAWULNKUSA-N
MW484.52 g/mol
LogP-1.44
Rot. Bonds6

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72701532) has the molecular formula C22H28O10S and a molecular weight of 484.52 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72701532
Molecular FormulaC22H28O10S
Molecular Weight484.52 g/mol
Exact Mass484.14
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccc4ccccc4c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28O10S/c23-8-13-15(25)16(26)18(28)21(30-13)32-20-14(9-24)31-22(19(29)17(20)27)33-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-29H,8-9H2/t13-,14-,15+,16+,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyZEEIREUOLUEAPU-LAWULNKUSA-N
XLogP-1.44
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.52
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72701532) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccc4ccccc4c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZEEIREUOLUEAPU-LAWULNKUSA-N. The full InChI is InChI=1S/C22H28O10S/c23-8-13-15(25)16(26)18(28)21(30-13)32-20-14(9-24)31-22(19(29)17(20)27)33-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-29H,8-9H2/t13-,14-,15+,16+,17-,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.52 g/mol, XLogP of -1.44, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72701532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).