(6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

C23H29N3O2 — CID 102024082

About (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

(6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (PubChem CID 102024082) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

• Compound Name: (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
• PubChem CID: 102024082
• Molecular Formula: C23H29N3O2
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.23
• IUPAC Name: (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
• SMILES: COc1cc(CC#CCCCN=[N+]=[N-])cc2c1[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C23H29N3O2/c1-16-10-11-19-18(13-16)22-20(27-4)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-25-26-24/h10,14-15,18-19H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1
• InChIKey: SONHFMLUUBKAMP-RTBURBONSA-N
• XLogP: 5.94
• TPSA: 67.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?

The IUPAC name of (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (CID 102024082) is (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

What is the SMILES notation for (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?

The canonical SMILES for (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is COc1cc(CC#CCCCN=[N+]=[N-])cc2c1[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.

What is the InChIKey of (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?

The InChIKey is SONHFMLUUBKAMP-RTBURBONSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-10-11-19-18(13-16)22-20(27-4)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-25-26-24/h10,14-15,18-19H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1.

What are the key properties of (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?

(6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene has a molecular weight of 379.50 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-3-(6-azidohex-2-ynyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 102024082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).