2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol

C22H38O19 — CID 156615658

About 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 156615658) has the molecular formula C22H38O19 and a molecular weight of 606.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 156615658
• Molecular Formula: C22H38O19
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.20
• IUPAC Name: 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OCC1OC(OC2COC(OC3C(CO)OC(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C22H38O19/c23-1-6-10(27)11(28)15(32)22(38-6)39-8-4-36-21(40-17-7(2-24)37-19(34)13(30)12(17)29)16(33)18(8)41-20-14(31)9(26)5(25)3-35-20/h5-34H,1-4H2
• InChIKey: KTLBDGHBOBZTRK-UHFFFAOYSA-N
• XLogP: -8.47
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 156615658) is 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol is OCC1OC(OC2COC(OC3C(CO)OC(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is KTLBDGHBOBZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O19/c23-1-6-10(27)11(28)15(32)22(38-6)39-8-4-36-21(40-17-7(2-24)37-19(34)13(30)12(17)29)16(33)18(8)41-20-14(31)9(26)5(25)3-35-20/h5-34H,1-4H2.

What are the key properties of 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol?

2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 606.53 g/mol, XLogP of -8.47, 8 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[5-hydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 156615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).