2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol

C18H32O14S — CID 20705968

About 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol

2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 20705968) has the molecular formula C18H32O14S and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 20705968
• Molecular Formula: C18H32O14S
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(O)C(O)SC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C18H32O14S/c1-4-7(21)9(23)11(25)17(29-4)32-15-13(27)16(28)33-6(3-20)14(15)31-18-12(26)10(24)8(22)5(2-19)30-18/h4-28H,2-3H2,1H3
• InChIKey: RUDRXVHBDQRKON-UHFFFAOYSA-N
• XLogP: -5.83
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 20705968) is 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(O)C(O)SC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is RUDRXVHBDQRKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O14S/c1-4-7(21)9(23)11(25)17(29-4)32-15-13(27)16(28)33-6(3-20)14(15)31-18-12(26)10(24)8(22)5(2-19)30-18/h4-28H,2-3H2,1H3.

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

2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 504.51 g/mol, XLogP of -5.83, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythian-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 20705968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).