[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate

C30H36F3NO7 — CID 59070889

About [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate

[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate (PubChem CID 59070889) has the molecular formula C30H36F3NO7 and a molecular weight of 579.61 g/mol. Its IUPAC name is [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate
• PubChem CID: 59070889
• Molecular Formula: C30H36F3NO7
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate
• SMILES: CC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)OCC(F)(F)F)CCCC(C)(C)O1)OCO4
• InChI: InChI=1S/C30H36F3NO7/c1-18-14-28-8-5-10-34(28)11-6-19-12-21-22(39-17-38-21)13-20(19)24(28)25(18)40-26(36)29(9-4-7-27(2,3)41-29)15-23(35)37-16-30(31,32)33/h12-14,24-25H,4-11,15-17H2,1-3H3/t24-,25?,28+,29-/m1/s1
• InChIKey: JCZGZWPOYPISLF-DJWDSZJHSA-N
• XLogP: 4.97
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate?

The IUPAC name of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate (CID 59070889) is [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate.

What is the SMILES notation for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate?

The canonical SMILES for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate is CC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)OCC(F)(F)F)CCCC(C)(C)O1)OCO4.

What is the InChIKey of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate?

The InChIKey is JCZGZWPOYPISLF-DJWDSZJHSA-N. The full InChI is InChI=1S/C30H36F3NO7/c1-18-14-28-8-5-10-34(28)11-6-19-12-21-22(39-17-38-21)13-20(19)24(28)25(18)40-26(36)29(9-4-7-27(2,3)41-29)15-23(35)37-16-30(31,32)33/h12-14,24-25H,4-11,15-17H2,1-3H3/t24-,25?,28+,29-/m1/s1.

What are the key properties of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate?

[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate has a molecular weight of 579.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate is sourced from PubChem (CID 59070889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).