(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol

C19H32O15 — CID 91847568

About (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol

(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol (PubChem CID 91847568) has the molecular formula C19H32O15 and a molecular weight of 500.45 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
• PubChem CID: 91847568
• Molecular Formula: C19H32O15
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.17
• IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
• SMILES: CO[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H]2CO[C@@H]1[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H32O15/c1-28-16-15-13(33-18-11(25)10(24)8(22)5(2-20)31-18)7(4-29-15)32-19(16)34-14-9(23)6(3-21)30-17(27)12(14)26/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15-,16+,17?,18+,19+/m1/s1
• InChIKey: BGTCRTLEJRDFIY-XLKWJTDXSA-N
• XLogP: -5.87
• TPSA: 226.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	-5.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol?

The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol (CID 91847568) is (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol is CO[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H]2CO[C@@H]1[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol?

The InChIKey is BGTCRTLEJRDFIY-XLKWJTDXSA-N. The full InChI is InChI=1S/C19H32O15/c1-28-16-15-13(33-18-11(25)10(24)8(22)5(2-20)31-18)7(4-29-15)32-19(16)34-14-9(23)6(3-21)30-17(27)12(14)26/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15-,16+,17?,18+,19+/m1/s1.

What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol?

(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol has a molecular weight of 500.45 g/mol, XLogP of -5.87, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol is sourced from PubChem (CID 91847568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).