2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid

C21H28N2O6 — CID 54647295

About 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid

2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (PubChem CID 54647295) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
• PubChem CID: 54647295
• Molecular Formula: C21H28N2O6
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.19
• IUPAC Name: 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m1/s1
• InChIKey: BVUMLAQBIXIYMI-BIJSTVTOSA-N
• XLogP: 2.61
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (CID 54647295) is 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The InChIKey is BVUMLAQBIXIYMI-BIJSTVTOSA-N. The full InChI is InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m1/s1.

What are the key properties of 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is sourced from PubChem (CID 54647295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).