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

C17H30O14 — CID 160943943

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

(2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 160943943) has the molecular formula C17H30O14 and a molecular weight of 458.41 g/mol. Its IUPAC name is (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 160943943
• Molecular Formula: C17H30O14
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.16
• IUPAC Name: (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H]3OCC(O)C3O)C(O)C2O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C17H30O14/c18-1-6-10(22)11(23)13(25)17(29-6)31-15-7(2-19)30-16(14(26)12(15)24)28-4-8-9(21)5(20)3-27-8/h5-26H,1-4H2/t5?,6?,7?,8-,9?,10+,11?,12?,13?,14?,15-,16-,17+/m1/s1
• InChIKey: SSKGMUZJPLVFDN-RRQIFPLVSA-N
• XLogP: -6.25
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 160943943) is (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H]3OCC(O)C3O)C(O)C2O)C(O)C(O)[C@H]1O.

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

The InChIKey is SSKGMUZJPLVFDN-RRQIFPLVSA-N. The full InChI is InChI=1S/C17H30O14/c18-1-6-10(22)11(23)13(25)17(29-6)31-15-7(2-19)30-16(14(26)12(15)24)28-4-8-9(21)5(20)3-27-8/h5-26H,1-4H2/t5?,6?,7?,8-,9?,10+,11?,12?,13?,14?,15-,16-,17+/m1/s1.

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

(2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 458.41 g/mol, XLogP of -6.25, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 160943943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).