[(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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate

C26H44N2O5 — CID 126580692

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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate
SMILESCCN(CC)C[C@@H]1CCCN1C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C26H44N2O5/c1-7-27(8-2)16-19-10-9-15-28(19)24(29)32-20-13-14-26(17-31-26)23(22(20)30-6)25(5)21(33-25)12-11-18(3)4/h11,19-23H,7-10,12-17H2,1-6H3/t19-,20+,21+,22+,23+,25-,26-/m0/s1
InChIKeyLKFZBZNWXYJTRB-LKIHVOCSSA-N
MW464.65 g/mol
LogP4.01
Rot. Bonds9

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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate (PubChem CID 126580692) has the molecular formula C26H44N2O5 and a molecular weight of 464.65 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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate
PubChem CID126580692
Molecular FormulaC26H44N2O5
Molecular Weight464.65 g/mol
Exact Mass464.33
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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate
SMILESCCN(CC)C[C@@H]1CCCN1C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C26H44N2O5/c1-7-27(8-2)16-19-10-9-15-28(19)24(29)32-20-13-14-26(17-31-26)23(22(20)30-6)25(5)21(33-25)12-11-18(3)4/h11,19-23H,7-10,12-17H2,1-6H3/t19-,20+,21+,22+,23+,25-,26-/m0/s1
InChIKeyLKFZBZNWXYJTRB-LKIHVOCSSA-N
XLogP4.01
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.01
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'}

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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylate
CID 126580766
[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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[(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] 6-(2,2-difluoroethyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 126574230
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 126573942
[(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
[(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]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
[(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] (1S,5R)-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126591150
[(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] 2-(2-oxopropylamino)acetate
CID 23547015

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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate (CID 126580692) 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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate is CCN(CC)C[C@@H]1CCCN1C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC.
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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is LKFZBZNWXYJTRB-LKIHVOCSSA-N. The full InChI is InChI=1S/C26H44N2O5/c1-7-27(8-2)16-19-10-9-15-28(19)24(29)32-20-13-14-26(17-31-26)23(22(20)30-6)25(5)21(33-25)12-11-18(3)4/h11,19-23H,7-10,12-17H2,1-6H3/t19-,20+,21+,22+,23+,25-,26-/m0/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] (2S)-2-(diethylaminomethyl)pyrrolidine-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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 4.01, 9 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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126580692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).