[(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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate

C29H46F2N2O5 — CID 126573266

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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCC3CCN(CC(F)F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=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)33-15-21(16-33)7-6-20-10-13-32(14-11-20)17-24(30)31/h5,20-26H,6-18H2,1-4H3/t22-,23-,25-,26-,28+,29+/m1/s1
InChIKeyWMMOZHHRCIIDJE-UFRBKFNPSA-N
MW540.69 g/mol
LogP4.89
Rot. Bonds10

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-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate (PubChem CID 126573266) 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] 3-[2-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate
PubChem CID126573266
Molecular FormulaC29H46F2N2O5
Molecular Weight540.69 g/mol
Exact Mass540.34
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] 3-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCC3CCN(CC(F)F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=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)33-15-21(16-33)7-6-20-10-13-32(14-11-20)17-24(30)31/h5,20-26H,6-18H2,1-4H3/t22-,23-,25-,26-,28+,29+/m1/s1
InChIKeyWMMOZHHRCIIDJE-UFRBKFNPSA-N
XLogP4.89
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.89
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-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate (CID 126573266) 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-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCC3CCN(CC(F)F)CC3)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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate?
The InChIKey is WMMOZHHRCIIDJE-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)33-15-21(16-33)7-6-20-10-13-32(14-11-20)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] 3-[2-[1-(2,2-difluoroethyl)piperidin-4-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-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-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] 3-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).