2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

C53H59N5O7 — CID 160770628

About 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (PubChem CID 160770628) has the molecular formula C53H59N5O7 and a molecular weight of 878.08 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.

Molecular Properties

• Compound Name: 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
• PubChem CID: 160770628
• Molecular Formula: C53H59N5O7
• Molecular Weight: 878.08 g/mol
• Exact Mass: 877.44
• IUPAC Name: 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
• SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1.C[C@H]1C[C@@]2(O)C(=O)O[C@H](C)[C@H]2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C
• InChI: InChI=1S/C28H33N3O4.C25H26N2O3/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25;1-15-12-25(29)23(17(3)30-24(25)28)21(16(15)2)11-10-20-9-8-19(14-27-20)22-7-5-4-6-18(22)13-26/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33);4-11,14-17,21,23,29H,12H2,1-3H3/b12-9+;11-10+/t17-,19+,21-,22-,23+,24-,26+;15-,16+,17+,21?,23-,25-/m10/s1
• InChIKey: RZGPZPZETUVDQG-ISRRQQNUSA-N
• XLogP: 9.10
• TPSA: 173.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.08
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?

The IUPAC name of 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (CID 160770628) is 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.

What is the SMILES notation for 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?

The canonical SMILES for 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1.C[C@H]1C[C@@]2(O)C(=O)O[C@H](C)[C@H]2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C.

What is the InChIKey of 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?

The InChIKey is RZGPZPZETUVDQG-ISRRQQNUSA-N. The full InChI is InChI=1S/C28H33N3O4.C25H26N2O3/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25;1-15-12-25(29)23(17(3)30-24(25)28)21(16(15)2)11-10-20-9-8-19(14-27-20)22-7-5-4-6-18(22)13-26/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33);4-11,14-17,21,23,29H,12H2,1-3H3/b12-9+;11-10+/t17-,19+,21-,22-,23+,24-,26+;15-,16+,17+,21?,23-,25-/m10/s1.

What are the key properties of 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?

2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate has a molecular weight of 878.08 g/mol, XLogP of 9.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is sourced from PubChem (CID 160770628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).