2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C26H46O18 — CID 20693657

About 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 20693657) has the molecular formula C26H46O18 and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 20693657
• Molecular Formula: C26H46O18
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.27
• IUPAC Name: 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: COC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1C
• InChI: InChI=1S/C26H46O18/c1-7-20(21(11(6-28)41-23(7)37-4)43-24-18(35)15(32)12(29)8(2)38-24)42-26-22(17(34)14(31)10(5-27)40-26)44-25-19(36)16(33)13(30)9(3)39-25/h7-36H,5-6H2,1-4H3
• InChIKey: PJCFZPFYECQEQQ-UHFFFAOYSA-N
• XLogP: -5.76
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 20693657) is 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is COC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1C.

What is the InChIKey of 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is PJCFZPFYECQEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O18/c1-7-20(21(11(6-28)41-23(7)37-4)43-24-18(35)15(32)12(29)8(2)38-24)42-26-22(17(34)14(31)10(5-27)40-26)44-25-19(36)16(33)13(30)9(3)39-25/h7-36H,5-6H2,1-4H3.

What are the key properties of 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 646.64 g/mol, XLogP of -5.76, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 20693657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).