[(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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate

C26H42N2O5 — CID 126573454

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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H42N2O5/c1-18(2)7-8-21-25(3,33-21)23-22(30-4)20(9-11-26(23)17-31-26)32-24(29)28-15-19(16-28)10-14-27-12-5-6-13-27/h7,19-23H,5-6,8-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1
InChIKeyLOZCRNPFSWRMMC-AUKZVGPFSA-N
MW462.63 g/mol
LogP3.62
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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate (PubChem CID 126573454) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate
PubChem CID126573454
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H42N2O5/c1-18(2)7-8-21-25(3,33-21)23-22(30-4)20(9-11-26(23)17-31-26)32-24(29)28-15-19(16-28)10-14-27-12-5-6-13-27/h7,19-23H,5-6,8-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1
InChIKeyLOZCRNPFSWRMMC-AUKZVGPFSA-N
XLogP3.62
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.62
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] 3-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate (CID 126573454) 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCC3)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate?
The InChIKey is LOZCRNPFSWRMMC-AUKZVGPFSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-18(2)7-8-21-25(3,33-21)23-22(30-4)20(9-11-26(23)17-31-26)32-24(29)28-15-19(16-28)10-14-27-12-5-6-13-27/h7,19-23H,5-6,8-17H2,1-4H3/t20-,21-,22-,23-,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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)azetidine-1-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 3.62, 8 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] 3-(2-pyrrolidin-1-ylethyl)azetidine-1-carboxylate is sourced from PubChem (CID 126573454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).