[(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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate

C27H38N2O6 — CID 126573426

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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(CC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)cn1
InChIInChI=1S/C27H38N2O6/c1-17(2)6-8-21-26(3,35-21)24-23(32-5)20(10-11-27(24)16-33-27)34-25(30)29-14-19(15-29)12-18-7-9-22(31-4)28-13-18/h6-7,9,13,19-21,23-24H,8,10-12,14-16H2,1-5H3/t20-,21-,23-,24-,26+,27+/m1/s1
InChIKeyAEYOKLTZJOGJAD-OKOJUJPVSA-N
MW486.61 g/mol
LogP3.78
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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate (PubChem CID 126573426) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
PubChem CID126573426
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(CC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)cn1
InChIInChI=1S/C27H38N2O6/c1-17(2)6-8-21-26(3,35-21)24-23(32-5)20(10-11-27(24)16-33-27)34-25(30)29-14-19(15-29)12-18-7-9-22(31-4)28-13-18/h6-7,9,13,19-21,23-24H,8,10-12,14-16H2,1-5H3/t20-,21-,23-,24-,26+,27+/m1/s1
InChIKeyAEYOKLTZJOGJAD-OKOJUJPVSA-N
XLogP3.78
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.78
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,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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
CID 126573427
[(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
[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
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
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[(6-methoxypyridazin-3-yl)amino]acetate
CID 10138598
[(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]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[(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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate
CID 126573361
[(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
(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] imidazole-1-carboxylate
CID 160995752
[(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] 2,2-dimethylpropanoate
CID 58630479
acetyl chloride;(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-ol;[(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] acetate
CID 158266454

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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate (CID 126573426) 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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate is COc1ccc(CC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)cn1.
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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate?
The InChIKey is AEYOKLTZJOGJAD-OKOJUJPVSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-17(2)6-8-21-26(3,35-21)24-23(32-5)20(10-11-27(24)16-33-27)34-25(30)29-14-19(15-29)12-18-7-9-22(31-4)28-13-18/h6-7,9,13,19-21,23-24H,8,10-12,14-16H2,1-5H3/t20-,21-,23-,24-,26+,27+/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-[(6-methoxy-3-pyridinyl)methyl]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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).