2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid

C16H28O14 — CID 70917334

About 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid

2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid (PubChem CID 70917334) has the molecular formula C16H28O14 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid
• PubChem CID: 70917334
• Molecular Formula: C16H28O14
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid
• SMILES: O=C(O)COCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C16H28O14/c17-3-6-9(21)10(22)12(24)16(28-6)30-14-7(4-18)29-15(13(25)11(14)23)27-2-1-26-5-8(19)20/h6-7,9-18,21-25H,1-5H2,(H,19,20)/t6?,7?,9-,10-,11+,12?,13?,14+,15+,16-/m0/s1
• InChIKey: GIZCROGOFOHIIM-VHBFOIEOSA-N
• XLogP: -5.27
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid?

The IUPAC name of 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid (CID 70917334) is 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid?

The canonical SMILES for 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid is O=C(O)COCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid?

The InChIKey is GIZCROGOFOHIIM-VHBFOIEOSA-N. The full InChI is InChI=1S/C16H28O14/c17-3-6-9(21)10(22)12(24)16(28-6)30-14-7(4-18)29-15(13(25)11(14)23)27-2-1-26-5-8(19)20/h6-7,9-18,21-25H,1-5H2,(H,19,20)/t6?,7?,9-,10-,11+,12?,13?,14+,15+,16-/m0/s1.

What are the key properties of 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid?

2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid has a molecular weight of 444.39 g/mol, XLogP of -5.27, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 70917334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).