[(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-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate

C26H42N2O6 — CID 126573524

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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC(C)(O)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H42N2O6/c1-17(2)6-7-20-25(4,34-20)22-21(31-5)19(8-10-26(22)16-32-26)33-23(29)28-12-18(13-28)9-11-27-14-24(3,30)15-27/h6,18-22,30H,7-16H2,1-5H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyUDIACMRFGQINKD-RUNZLFIYSA-N
MW478.63 g/mol
LogP2.59
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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573524) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate
PubChem CID126573524
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC(C)(O)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H42N2O6/c1-17(2)6-7-20-25(4,34-20)22-21(31-5)19(8-10-26(22)16-32-26)33-23(29)28-12-18(13-28)9-11-27-14-24(3,30)15-27/h6,18-22,30H,7-16H2,1-5H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyUDIACMRFGQINKD-RUNZLFIYSA-N
XLogP2.59
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate with MolForge

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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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate (CID 126573524) 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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CC(C)(O)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is UDIACMRFGQINKD-RUNZLFIYSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-17(2)6-7-20-25(4,34-20)22-21(31-5)19(8-10-26(22)16-32-26)33-23(29)28-12-18(13-28)9-11-27-14-24(3,30)15-27/h6,18-22,30H,7-16H2,1-5H3/t19-,20-,21-,22-,25+,26+/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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 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-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).