[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate

C26H38N2O5 — CID 146543952

IUPAC[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(Cc3ccccn3)C1)CO2
InChIInChI=1S/C26H38N2O5/c1-18(2)10-13-31-25(3,4)23-22(30-5)21(9-11-26(23)17-32-26)33-24(29)28-15-19(16-28)14-20-8-6-7-12-27-20/h6-8,10,12,19,21-23H,9,11,13-17H2,1-5H3/t21-,22-,23-,26+/m1/s1
InChIKeyRICYBRNAFBSSTJ-FCBCXNLDSA-N
MW458.60 g/mol
LogP4.02
Rot. Bonds8

About [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate (PubChem CID 146543952) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate
PubChem CID146543952
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(Cc3ccccn3)C1)CO2
InChIInChI=1S/C26H38N2O5/c1-18(2)10-13-31-25(3,4)23-22(30-5)21(9-11-26(23)17-32-26)33-24(29)28-15-19(16-28)14-20-8-6-7-12-27-20/h6-8,10,12,19,21-23H,9,11,13-17H2,1-5H3/t21-,22-,23-,26+/m1/s1
InChIKeyRICYBRNAFBSSTJ-FCBCXNLDSA-N
XLogP4.02
TPSA73.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.02
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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Related Compounds

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 146543947
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 126591767
(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 143815012
[(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
[(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
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
[(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
[(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
CID 146266272
[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 142827243
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate?
The IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate (CID 146543952) is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate?
The canonical SMILES for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(Cc3ccccn3)C1)CO2.
What is the InChIKey of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate?
The InChIKey is RICYBRNAFBSSTJ-FCBCXNLDSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-18(2)10-13-31-25(3,4)23-22(30-5)21(9-11-26(23)17-32-26)33-24(29)28-15-19(16-28)14-20-8-6-7-12-27-20/h6-8,10,12,19,21-23H,9,11,13-17H2,1-5H3/t21-,22-,23-,26+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate?
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 146543952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).