(3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

C13H20O10 — CID 176877930

About (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

(3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 176877930) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
• PubChem CID: 176877930
• Molecular Formula: C13H20O10
• Molecular Weight: 336.29 g/mol
• Exact Mass: 336.11
• IUPAC Name: (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
• SMILES: O=C(O)C1C2O[C@H]2C(O)[C@@H](O)[C@@H]1O[C@@H]1C[C@@H](O)[C@H](O)C(CO)O1
• InChI: InChI=1S/C13H20O10/c14-2-4-7(16)3(15)1-5(21-4)22-10-6(13(19)20)11-12(23-11)9(18)8(10)17/h3-12,14-18H,1-2H2,(H,19,20)/t3-,4?,5-,6?,7+,8-,9?,10-,11?,12+/m1/s1
• InChIKey: DTTCJQFRAFLPAT-BFDCKYOOSA-N
• XLogP: -3.60
• TPSA: 169.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.29
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 176877930) is (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)C1C2O[C@H]2C(O)[C@@H](O)[C@@H]1O[C@@H]1C[C@@H](O)[C@H](O)C(CO)O1.

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

The InChIKey is DTTCJQFRAFLPAT-BFDCKYOOSA-N. The full InChI is InChI=1S/C13H20O10/c14-2-4-7(16)3(15)1-5(21-4)22-10-6(13(19)20)11-12(23-11)9(18)8(10)17/h3-12,14-18H,1-2H2,(H,19,20)/t3-,4?,5-,6?,7+,8-,9?,10-,11?,12+/m1/s1.

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

(3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 336.29 g/mol, XLogP of -3.60, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S)-3-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 176877930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).