tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate

C33H46ClN3O7S — CID 154614916

About tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate

tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate (PubChem CID 154614916) has the molecular formula C33H46ClN3O7S and a molecular weight of 664.26 g/mol. Its IUPAC name is tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
• PubChem CID: 154614916
• Molecular Formula: C33H46ClN3O7S
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.27
• IUPAC Name: tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
• SMILES: CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1oc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C
• InChI: InChI=1S/C33H46ClN3O7S/c1-32(2,3)44-30(38)23(22-35)19-24-20-25-28(43-24)29-26(33(25,4)5)21-27(45-29)37(6)13-16-42-31(39)36-12-15-41-18-17-40-14-10-8-7-9-11-34/h19-21H,7-18H2,1-6H3,(H,36,39)/b23-19+
• InChIKey: WQJSZJFSZMGSCS-FCDQGJHFSA-N
• XLogP: 6.89
• TPSA: 123.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate (CID 154614916) is tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1oc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C.

What is the InChIKey of tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The InChIKey is WQJSZJFSZMGSCS-FCDQGJHFSA-N. The full InChI is InChI=1S/C33H46ClN3O7S/c1-32(2,3)44-30(38)23(22-35)19-24-20-25-28(43-24)29-26(33(25,4)5)21-27(45-29)37(6)13-16-42-31(39)36-12-15-41-18-17-40-14-10-8-7-9-11-34/h19-21H,7-18H2,1-6H3,(H,36,39)/b23-19+.

What are the key properties of tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 664.26 g/mol, XLogP of 6.89, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 154614916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).