(3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C17H26O16 — CID 122596407

About (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 122596407) has the molecular formula C17H26O16 and a molecular weight of 486.38 g/mol. Its IUPAC name is (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 122596407
• Molecular Formula: C17H26O16
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.12
• IUPAC Name: (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@H](O)C(O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H]1O[C@@H]1OC2O[C@@H]2C(O)C1O
• InChI: InChI=1S/C17H26O16/c18-1-2-3(19)4(20)6(22)15(28-2)30-9-8(24)14(27)29-12(13(25)26)11(9)32-16-7(23)5(21)10-17(31-10)33-16/h2-12,14-24,27H,1H2,(H,25,26)/t2?,3-,4?,5?,6?,7?,8?,9?,10+,11+,12?,14-,15-,16+,17?/m0/s1
• InChIKey: QWQMFDKAXHOPJN-XUAPOFTRSA-N
• XLogP: -6.48
• TPSA: 257.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 122596407) is (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is O=C(O)C1O[C@H](O)C(O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H]1O[C@@H]1OC2O[C@@H]2C(O)C1O.

What is the InChIKey of (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is QWQMFDKAXHOPJN-XUAPOFTRSA-N. The full InChI is InChI=1S/C17H26O16/c18-1-2-3(19)4(20)6(22)15(28-2)30-9-8(24)14(27)29-12(13(25)26)11(9)32-16-7(23)5(21)10-17(31-10)33-16/h2-12,14-24,27H,1H2,(H,25,26)/t2?,3-,4?,5?,6?,7?,8?,9?,10+,11+,12?,14-,15-,16+,17?/m0/s1.

What are the key properties of (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 486.38 g/mol, XLogP of -6.48, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-[[(3R,6R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-5,6-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 122596407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).