[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

C38H39N3O9 — CID 162936798

About [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate (PubChem CID 162936798) has the molecular formula C38H39N3O9 and a molecular weight of 681.74 g/mol. Its IUPAC name is [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
• PubChem CID: 162936798
• Molecular Formula: C38H39N3O9
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.27
• IUPAC Name: [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
• SMILES: CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@@]1(C)O[C@]3(COC(=O)C3)C[C@@H](OC(=O)c3cccnc3)[C@@]21C
• InChI: InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m1/s1
• InChIKey: JSOPCSZTJHEWCM-NVWINXHCSA-N
• XLogP: 5.10
• TPSA: 153.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate (CID 162936798) is [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate is CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@@]1(C)O[C@]3(COC(=O)C3)C[C@@H](OC(=O)c3cccnc3)[C@@]21C.

What is the InChIKey of [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate?

The InChIKey is JSOPCSZTJHEWCM-NVWINXHCSA-N. The full InChI is InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m1/s1.

What are the key properties of [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate?

[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate has a molecular weight of 681.74 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162936798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).