(4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H21NO6 — CID 163764983

About (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163764983) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163764983
• Molecular Formula: C23H21NO6
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.14
• IUPAC Name: (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4oc5ccccc5c34)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H21NO6/c1-11-14(21(23(27)28)24-20(11)18(12(2)25)22(24)26)10-29-16-8-5-9-17-19(16)13-6-3-4-7-15(13)30-17/h3-9,11-12,18,20,25H,10H2,1-2H3,(H,27,28)/t11-,12+,18+,20+/m0/s1
• InChIKey: MBLWEUVGXHIPEG-DXFKNONWSA-N
• XLogP: 3.16
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163764983) is (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4oc5ccccc5c34)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MBLWEUVGXHIPEG-DXFKNONWSA-N. The full InChI is InChI=1S/C23H21NO6/c1-11-14(21(23(27)28)24-20(11)18(12(2)25)22(24)26)10-29-16-8-5-9-17-19(16)13-6-3-4-7-15(13)30-17/h3-9,11-12,18,20,25H,10H2,1-2H3,(H,27,28)/t11-,12+,18+,20+/m0/s1.

What are the key properties of (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163764983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).