3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C17H21BNO8- — CID 156683567

About 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 156683567) has the molecular formula C17H21BNO8- and a molecular weight of 378.17 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

• Compound Name: 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
• PubChem CID: 156683567
• Molecular Formula: C17H21BNO8-
• Molecular Weight: 378.17 g/mol
• Exact Mass: 378.14
• IUPAC Name: 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
• SMILES: O=C(O)c1c(OC2CN(C(=O)[C@@H]3CCCO3)C2)ccc2c1O[B-](O)(O)CC2
• InChI: InChI=1S/C17H21BNO8/c20-16(13-2-1-7-25-13)19-8-11(9-19)26-12-4-3-10-5-6-18(23,24)27-15(10)14(12)17(21)22/h3-4,11,13,23-24H,1-2,5-9H2,(H,21,22)/q-1/t13-/m0/s1
• InChIKey: FMXOROROYHHTOG-ZDUSSCGKSA-N
• XLogP: 0.01
• TPSA: 125.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.17
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 156683567) is 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

What is the SMILES notation for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The canonical SMILES for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)[C@@H]3CCCO3)C2)ccc2c1O[B-](O)(O)CC2.

What is the InChIKey of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The InChIKey is FMXOROROYHHTOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BNO8/c20-16(13-2-1-7-25-13)19-8-11(9-19)26-12-4-3-10-5-6-18(23,24)27-15(10)14(12)17(21)22/h3-4,11,13,23-24H,1-2,5-9H2,(H,21,22)/q-1/t13-/m0/s1.

What are the key properties of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 378.17 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 156683567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).