5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid

C29H43NO7 — CID 159379837

About 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid

5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid (PubChem CID 159379837) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid
• PubChem CID: 159379837
• Molecular Formula: C29H43NO7
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.30
• IUPAC Name: 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid
• SMILES: CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CCCC(=O)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H43NO7/c1-2-3-4-5-6-10-24(31)19-23(21-30-15-7-8-16-30)29(37-28(34)12-9-11-27(32)33)22-13-14-25-26(20-22)36-18-17-35-25/h13-14,20,23,29H,2-12,15-19,21H2,1H3,(H,32,33)/t23-,29-/m1/s1
• InChIKey: BHGWWBKOLPLQEN-RNWIMVQKSA-N
• XLogP: 5.33
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid (CID 159379837) is 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid is CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CCCC(=O)O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid?

The InChIKey is BHGWWBKOLPLQEN-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H43NO7/c1-2-3-4-5-6-10-24(31)19-23(21-30-15-7-8-16-30)29(37-28(34)12-9-11-27(32)33)22-13-14-25-26(20-22)36-18-17-35-25/h13-14,20,23,29H,2-12,15-19,21H2,1H3,(H,32,33)/t23-,29-/m1/s1.

What are the key properties of 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid?

5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid has a molecular weight of 517.66 g/mol, XLogP of 5.33, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid is sourced from PubChem (CID 159379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).