[(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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate

C27H40F2N2O5 — CID 126573447

IUPAC[(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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC4C(C3)C4(F)F)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H40F2N2O5/c1-16(2)5-6-21-25(3,36-21)23-22(33-4)20(7-9-26(23)15-34-26)35-24(32)31-11-17(12-31)8-10-30-13-18-19(14-30)27(18,28)29/h5,17-23H,6-15H2,1-4H3/t18?,19?,20-,21-,22-,23-,25+,26+/m1/s1
InChIKeyWAYQHSBXOJXNBM-UMAXAFDCSA-N
MW510.62 g/mol
LogP3.72
Rot. Bonds8

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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573447) has the molecular formula C27H40F2N2O5 and a molecular weight of 510.62 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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate
PubChem CID126573447
Molecular FormulaC27H40F2N2O5
Molecular Weight510.62 g/mol
Exact Mass510.29
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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC4C(C3)C4(F)F)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H40F2N2O5/c1-16(2)5-6-21-25(3,36-21)23-22(33-4)20(7-9-26(23)15-34-26)35-24(32)31-11-17(12-31)8-10-30-13-18-19(14-30)27(18,28)29/h5,17-23H,6-15H2,1-4H3/t18?,19?,20-,21-,22-,23-,25+,26+/m1/s1
InChIKeyWAYQHSBXOJXNBM-UMAXAFDCSA-N
XLogP3.72
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate with MolForge

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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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate (CID 126573447) 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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC4C(C3)C4(F)F)C2)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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is WAYQHSBXOJXNBM-UMAXAFDCSA-N. The full InChI is InChI=1S/C27H40F2N2O5/c1-16(2)5-6-21-25(3,36-21)23-22(33-4)20(7-9-26(23)15-34-26)35-24(32)31-11-17(12-31)8-10-30-13-18-19(14-30)27(18,28)29/h5,17-23H,6-15H2,1-4H3/t18?,19?,20-,21-,22-,23-,25+,26+/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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 3.72, 8 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] 3-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).