ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

C29H27N5O6 — CID 11886071

About ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (PubChem CID 11886071) has the molecular formula C29H27N5O6 and a molecular weight of 541.56 g/mol. Its IUPAC name is ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
• PubChem CID: 11886071
• Molecular Formula: C29H27N5O6
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C29H27N5O6/c1-2-37-28(35)21-9-6-10-22(15-21)30-29(36)40-24-17-39-25-23(16-38-26(24)25)34-27(31-32-33-34)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-15,23-26H,2,16-17H2,1H3,(H,30,36)/t23-,24+,25+,26+/m0/s1
• InChIKey: ZDELIYCITPGHQR-BKKFENPESA-N
• XLogP: 4.14
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?

The IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (CID 11886071) is ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.

What is the SMILES notation for ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?

The canonical SMILES for ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?

The InChIKey is ZDELIYCITPGHQR-BKKFENPESA-N. The full InChI is InChI=1S/C29H27N5O6/c1-2-37-28(35)21-9-6-10-22(15-21)30-29(36)40-24-17-39-25-23(16-38-26(24)25)34-27(31-32-33-34)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-15,23-26H,2,16-17H2,1H3,(H,30,36)/t23-,24+,25+,26+/m0/s1.

What are the key properties of ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?

ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate has a molecular weight of 541.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11886071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).