8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile

C29H42N4O2 — CID 166631595

About 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile

8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile (PubChem CID 166631595) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile.

Molecular Properties

• Compound Name: 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile
• PubChem CID: 166631595
• Molecular Formula: C29H42N4O2
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.33
• IUPAC Name: 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile
• SMILES: CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
• InChI: InChI=1S/C29H42N4O2/c1-28(2)24-12-11-21(20-32-33-31)17-23(24)27-25(34)18-22(19-26(27)35-28)29(14-8-9-15-29)13-7-5-3-4-6-10-16-30/h18-19,21,23-24,34H,3-15,17,20H2,1-2H3/t21-,23-,24-/m1/s1
• InChIKey: CFPUKHGFRSGVPA-GMKZXUHWSA-N
• XLogP: 8.44
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile?

The IUPAC name of 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile (CID 166631595) is 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile.

What is the SMILES notation for 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile?

The canonical SMILES for 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile is CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21.

What is the InChIKey of 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile?

The InChIKey is CFPUKHGFRSGVPA-GMKZXUHWSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-28(2)24-12-11-21(20-32-33-31)17-23(24)27-25(34)18-22(19-26(27)35-28)29(14-8-9-15-29)13-7-5-3-4-6-10-16-30/h18-19,21,23-24,34H,3-15,17,20H2,1-2H3/t21-,23-,24-/m1/s1.

What are the key properties of 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile?

8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile has a molecular weight of 478.68 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(6aR,9R,10aR)-9-(azidomethyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]cyclopentyl]octanenitrile is sourced from PubChem (CID 166631595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).