[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate

C26H40N2O7 — CID 126670132

IUPAC[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3=O)C1)CO2
InChIInChI=1S/C26H40N2O7/c1-17(2)5-6-20-25(3,35-20)23-22(31-4)19(7-9-26(23)16-33-26)34-24(30)28-13-18(14-28)8-10-27-11-12-32-15-21(27)29/h5,18-20,22-23H,6-16H2,1-4H3/t19-,20-,22-,23?,25?,26+/m1/s1
InChIKeyGMBUGKKKETWGCA-LDTNUGAISA-N
MW492.61 g/mol
LogP2.38
Rot. Bonds8

About [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate

[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126670132) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate
PubChem CID126670132
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3=O)C1)CO2
InChIInChI=1S/C26H40N2O7/c1-17(2)5-6-20-25(3,35-20)23-22(31-4)19(7-9-26(23)16-33-26)34-24(30)28-13-18(14-28)8-10-27-11-12-32-15-21(27)29/h5,18-20,22-23H,6-16H2,1-4H3/t19-,20-,22-,23?,25?,26+/m1/s1
InChIKeyGMBUGKKKETWGCA-LDTNUGAISA-N
XLogP2.38
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

[(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-morpholin-4-ylethyl)azetidine-1-carboxylate
CID 126573394
[(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-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573544
[(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-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573439
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
CID 126573292
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
CID 138719817
methanol;[(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-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate
CID 159237875
ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
CID 138719926
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate
CID 126573324
[(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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 14988890
sodium 2-[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]oxyacetate
CID 138689839

Frequently Asked Questions

What is the IUPAC name of [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate (CID 126670132) is [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate is CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3=O)C1)CO2.
What is the InChIKey of [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is GMBUGKKKETWGCA-LDTNUGAISA-N. The full InChI is InChI=1S/C26H40N2O7/c1-17(2)5-6-20-25(3,35-20)23-22(31-4)19(7-9-26(23)16-33-26)34-24(30)28-13-18(14-28)8-10-27-11-12-32-15-21(27)29/h5,18-20,22-23H,6-16H2,1-4H3/t19-,20-,22-,23?,25?,26+/m1/s1.
What are the key properties of [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate?
[(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,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-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126670132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).