(3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene

C26H31NO4 — CID 102454150

About (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene

(3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene (PubChem CID 102454150) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene.

Molecular Properties

• Compound Name: (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
• PubChem CID: 102454150
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
• SMILES: CC(C)CO[C@H]1C[C@@H]2C(=CO1)[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@H](c1ccccc1)[C@H]2C
• InChI: InChI=1S/C26H31NO4/c1-17(2)15-30-23-14-21-18(3)24(19-10-6-4-7-11-19)26(27(28)29)25(22(21)16-31-23)20-12-8-5-9-13-20/h4-13,16-18,21,23-26H,14-15H2,1-3H3/t18-,21-,23+,24-,25+,26+/m0/s1
• InChIKey: BZLZOSWGEUKJBI-HXDQEZCZSA-N
• XLogP: 5.77
• TPSA: 61.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?

The IUPAC name of (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene (CID 102454150) is (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene.

What is the SMILES notation for (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?

The canonical SMILES for (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene is CC(C)CO[C@H]1C[C@@H]2C(=CO1)[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@H](c1ccccc1)[C@H]2C.

What is the InChIKey of (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?

The InChIKey is BZLZOSWGEUKJBI-HXDQEZCZSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17(2)15-30-23-14-21-18(3)24(19-10-6-4-7-11-19)26(27(28)29)25(22(21)16-31-23)20-12-8-5-9-13-20/h4-13,16-18,21,23-26H,14-15H2,1-3H3/t18-,21-,23+,24-,25+,26+/m0/s1.

What are the key properties of (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?

(3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene has a molecular weight of 421.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene is sourced from PubChem (CID 102454150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).