[(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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate

C25H40N2O5 — CID 126573357

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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H40N2O5/c1-17(2)6-7-20-24(3,32-20)22-21(29-4)19(8-10-25(22)16-30-25)31-23(28)27-14-18(15-27)9-13-26-11-5-12-26/h6,18-22H,5,7-16H2,1-4H3/t19-,20-,21-,22-,24+,25+/m1/s1
InChIKeyIRMOZVVMYBJKFG-AJKYEQNVSA-N
MW448.60 g/mol
LogP3.23
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-(azetidin-1-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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573357) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 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-(azetidin-1-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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate
PubChem CID126573357
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H40N2O5/c1-17(2)6-7-20-24(3,32-20)22-21(29-4)19(8-10-25(22)16-30-25)31-23(28)27-14-18(15-27)9-13-26-11-5-12-26/h6,18-22H,5,7-16H2,1-4H3/t19-,20-,21-,22-,24+,25+/m1/s1
InChIKeyIRMOZVVMYBJKFG-AJKYEQNVSA-N
XLogP3.23
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.23
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'}

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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-(azetidin-1-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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate (CID 126573357) 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-(azetidin-1-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-(azetidin-1-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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC3)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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is IRMOZVVMYBJKFG-AJKYEQNVSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-17(2)6-7-20-24(3,32-20)22-21(29-4)19(8-10-25(22)16-30-25)31-23(28)27-14-18(15-27)9-13-26-11-5-12-26/h6,18-22H,5,7-16H2,1-4H3/t19-,20-,21-,22-,24+,25+/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-(azetidin-1-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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 3.23, 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-(azetidin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).