[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate

C29H46F2N2O5 — CID 126573503

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 126573503) has the molecular formula C29H46F2N2O5 and a molecular weight of 540.69 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 126573503
• Molecular Formula: C29H46F2N2O5
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.34
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CO[C@@H]1[C@H](OC(=O)N2CCC(CCC3CN(CC(F)F)C3)CC2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C29H46F2N2O5/c1-19(2)5-8-23-28(3,38-23)26-25(35-4)22(9-12-29(26)18-36-29)37-27(34)33-13-10-20(11-14-33)6-7-21-15-32(16-21)17-24(30)31/h5,20-26H,6-18H2,1-4H3/t22-,23-,25-,26-,28+,29+/m1/s1
• InChIKey: DHUOQJNQBBSYLW-UFRBKFNPSA-N
• XLogP: 4.89
• TPSA: 67.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate (CID 126573503) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CCC(CCC3CN(CC(F)F)C3)CC2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is DHUOQJNQBBSYLW-UFRBKFNPSA-N. The full InChI is InChI=1S/C29H46F2N2O5/c1-19(2)5-8-23-28(3,38-23)26-25(35-4)22(9-12-29(26)18-36-29)37-27(34)33-13-10-20(11-14-33)6-7-21-15-32(16-21)17-24(30)31/h5,20-26H,6-18H2,1-4H3/t22-,23-,25-,26-,28+,29+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).