[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate

C25H38N2O8 — CID 126573384

IUPAC[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H38N2O8/c1-16(2)5-6-19-24(3,35-19)21-20(30-4)18(7-8-25(21)15-32-25)34-23(29)27-13-17(14-27)33-22(28)26-9-11-31-12-10-26/h5,17-21H,6-15H2,1-4H3/t18-,19-,20-,21-,24+,25+/m1/s1
InChIKeySTGZEUUVDZRLOO-BOUDZANMSA-N
MW494.59 g/mol
LogP2.35
Rot. Bonds6

About [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate

[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate (PubChem CID 126573384) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate
PubChem CID126573384
Molecular FormulaC25H38N2O8
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H38N2O8/c1-16(2)5-6-19-24(3,35-19)21-20(30-4)18(7-8-25(21)15-32-25)34-23(29)27-13-17(14-27)33-22(28)26-9-11-31-12-10-26/h5,17-21H,6-15H2,1-4H3/t18-,19-,20-,21-,24+,25+/m1/s1
InChIKeySTGZEUUVDZRLOO-BOUDZANMSA-N
XLogP2.35
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate (CID 126573384) is [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)N3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate?
The InChIKey is STGZEUUVDZRLOO-BOUDZANMSA-N. The full InChI is InChI=1S/C25H38N2O8/c1-16(2)5-6-19-24(3,35-19)21-20(30-4)18(7-8-25(21)15-32-25)34-23(29)27-13-17(14-27)33-22(28)26-9-11-31-12-10-26/h5,17-21H,6-15H2,1-4H3/t18-,19-,20-,21-,24+,25+/m1/s1.
What are the key properties of [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate?
[1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(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]oxycarbonyl]azetidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 126573384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).