Benzyl D-glucuronate

• CAS: 135970-30-8
• Catalog Number: ACM135970308
• Category: Other Products
• Molecular Weight: 284.26
• Molecular Formula: C13H16O7
• Synonyms: D-Glucuronic acid phenylmethyl ester
• IUPAC Name: Benzyl (3S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2[C@H](C([C@@H](C(O2)O)O)O)O
• InChI: InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8?,9-,10-,11?,12?/m0/s1
• InChI Key: MYEUFSLWFIOAGY-SJZSRGDHSA-N
• Boiling Point: 566.5±50.0 °C
• Melting Point: 104-108 °C
• Density: 1.442±0.06 g/ml
• Appearance: White to off-white solid
• pKa: 12.04±0.20
• Solubility In Water: Slightly

Custom Q&A

What is the molecular formula of Benzyl D-glucuronate?

The molecular formula of Benzyl D-glucuronate is C13H16O7.

When was Benzyl D-glucuronate created in PubChem?

Benzyl D-glucuronate was created in PubChem on 2010-03-29.

What is the molecular weight of Benzyl D-glucuronate?

The molecular weight of Benzyl D-glucuronate is 284.26 g/mol.

What is the IUPAC name of Benzyl D-glucuronate?

The IUPAC name of Benzyl D-glucuronate is benzyl (3S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

What is the Canonical SMILES of Benzyl D-glucuronate?

The Canonical SMILES of Benzyl D-glucuronate is C1=CC=C(C=C1)COC(=O)C2C(C(C(C(O2)O)O)O)O.

How many hydrogen bond donor counts does Benzyl D-glucuronate have?

Benzyl D-glucuronate has 4 hydrogen bond donor counts.

What is the XLogP3-AA value of Benzyl D-glucuronate?

The XLogP3-AA value of Benzyl D-glucuronate is -0.5.

What is the topological polar surface area of Benzyl D-glucuronate?

The topological polar surface area of Benzyl D-glucuronate is 116 Å2.

How many defined atom stereocenter counts does Benzyl D-glucuronate have?

Benzyl D-glucuronate has 2 defined atom stereocenter counts.

Is the compound is canonicalized for Benzyl D-glucuronate?

Yes, the compound is canonicalized for Benzyl D-glucuronate.