6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene

C25H33NO4 — CID 100928614

About 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene

6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene (PubChem CID 100928614) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene.

Molecular Properties

• Compound Name: 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
• PubChem CID: 100928614
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
• SMILES: COc1c2cc([N+](=O)[O-])cc1CCc1cc(C(C)(C)C)cc(c1OC)CCCCC2
• InChI: InChI=1S/C25H33NO4/c1-25(2,3)21-13-17-9-7-6-8-10-18-15-22(26(27)28)16-20(24(18)30-5)12-11-19(14-21)23(17)29-4/h13-16H,6-12H2,1-5H3
• InChIKey: YVCYPRIJEPHFQI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 61.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	5.96
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 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?

The IUPAC name of 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene (CID 100928614) is 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene.

What is the SMILES notation for 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?

The canonical SMILES for 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene is COc1c2cc([N+](=O)[O-])cc1CCc1cc(C(C)(C)C)cc(c1OC)CCCCC2.

What is the InChIKey of 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?

The InChIKey is YVCYPRIJEPHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-25(2,3)21-13-17-9-7-6-8-10-18-15-22(26(27)28)16-20(24(18)30-5)12-11-19(14-21)23(17)29-4/h13-16H,6-12H2,1-5H3.

What are the key properties of 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?

6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene has a molecular weight of 411.54 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene is sourced from PubChem (CID 100928614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).