(6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C22H27N3O2 — CID 10474033

About (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 10474033) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 10474033
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CC1=CC[C@H]2C(C1)c1c(O)cc(CC#CCCCN=[N+]=[N-])cc1OC2(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-9-10-18-17(12-15)21-19(26)13-16(14-20(21)27-22(18,2)3)8-6-4-5-7-11-24-25-23/h9,13-14,17-18,26H,5,7-8,10-12H2,1-3H3/t17?,18-/m0/s1
• InChIKey: HURDEPUGVXZAID-ZVAWYAOSSA-N
• XLogP: 5.64
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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 (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 10474033) is (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

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

The canonical SMILES for (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CC[C@H]2C(C1)c1c(O)cc(CC#CCCCN=[N+]=[N-])cc1OC2(C)C.

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

The InChIKey is HURDEPUGVXZAID-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-9-10-18-17(12-15)21-19(26)13-16(14-20(21)27-22(18,2)3)8-6-4-5-7-11-24-25-23/h9,13-14,17-18,26H,5,7-8,10-12H2,1-3H3/t17?,18-/m0/s1.

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

(6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 365.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(6-azidohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10474033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).