(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O18 — CID 91849321

About (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91849321) has the molecular formula C21H38O18 and a molecular weight of 578.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 91849321
• Molecular Formula: C21H38O18
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.21
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H38O18/c22-1-6(25)4-34-21-18(15(31)11(27)8(3-24)37-21)39-20-17(33)14(30)12(28)9(38-20)5-35-19-16(32)13(29)10(26)7(2-23)36-19/h6-33H,1-5H2/t6?,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: ZZSMDSZLMPFOFM-AHKWKLDESA-N
• XLogP: -8.20
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91849321) is (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZZSMDSZLMPFOFM-AHKWKLDESA-N. The full InChI is InChI=1S/C21H38O18/c22-1-6(25)4-34-21-18(15(31)11(27)8(3-24)37-21)39-20-17(33)14(30)12(28)9(38-20)5-35-19-16(32)13(29)10(26)7(2-23)36-19/h6-33H,1-5H2/t6?,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 578.52 g/mol, XLogP of -8.20, 11 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91849321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).