[(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

C23H33N3O6 — CID 10138598

IUPAC[(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
SMILESCOc1ccc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)nn1
InChIInChI=1S/C23H33N3O6/c1-14(2)6-7-16-22(3,32-16)21-20(29-5)15(10-11-23(21)13-30-23)31-19(27)12-24-17-8-9-18(28-4)26-25-17/h6,8-9,15-16,20-21H,7,10-13H2,1-5H3,(H,24,25)/t15-,16-,20-,21-,22-,23+/m1/s1
InChIKeyJMYGVIRGYQYAFC-CDEZGAEXSA-N
MW447.53 g/mol
LogP2.52
Rot. Bonds9

About [(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

[(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 (PubChem CID 10138598) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10138598
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name[(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
SMILESCOc1ccc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)nn1
InChIInChI=1S/C23H33N3O6/c1-14(2)6-7-16-22(3,32-16)21-20(29-5)15(10-11-23(21)13-30-23)31-19(27)12-24-17-8-9-18(28-4)26-25-17/h6,8-9,15-16,20-21H,7,10-13H2,1-5H3,(H,24,25)/t15-,16-,20-,21-,22-,23+/m1/s1
InChIKeyJMYGVIRGYQYAFC-CDEZGAEXSA-N
XLogP2.52
TPSA107.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)nn1.
What is the InChIKey of [(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?
The InChIKey is JMYGVIRGYQYAFC-CDEZGAEXSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-14(2)6-7-16-22(3,32-16)21-20(29-5)15(10-11-23(21)13-30-23)31-19(27)12-24-17-8-9-18(28-4)26-25-17/h6,8-9,15-16,20-21H,7,10-13H2,1-5H3,(H,24,25)/t15-,16-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 447.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10138598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).