sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate

C24H32N3NaO7 — CID 138689811

IUPACsodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(n3cc(C(=O)[O-])cn3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+]
InChIInChI=1S/C24H33N3O7.Na/c1-14(2)5-6-18-23(3,34-18)20-19(31-4)17(7-8-24(20)13-32-24)33-22(30)26-11-16(12-26)27-10-15(9-25-27)21(28)29;/h5,9-10,16-20H,6-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t17-,18-,19-,20-,23+,24+;/m1./s1
InChIKeyKZKAWYGGCBCIQT-BFMZMRQRSA-M
MW497.52 g/mol
LogP-1.68
Rot. Bonds7

About sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate

sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate (PubChem CID 138689811) has the molecular formula C24H32N3NaO7 and a molecular weight of 497.52 g/mol. Its IUPAC name is sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
PubChem CID138689811
Molecular FormulaC24H32N3NaO7
Molecular Weight497.52 g/mol
Exact Mass497.21
IUPAC Namesodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(n3cc(C(=O)[O-])cn3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+]
InChIInChI=1S/C24H33N3O7.Na/c1-14(2)5-6-18-23(3,34-18)20-19(31-4)17(7-8-24(20)13-32-24)33-22(30)26-11-16(12-26)27-10-15(9-25-27)21(28)29;/h5,9-10,16-20H,6-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t17-,18-,19-,20-,23+,24+;/m1./s1
InChIKeyKZKAWYGGCBCIQT-BFMZMRQRSA-M
XLogP-1.68
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
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 sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate (CID 138689811) is sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(n3cc(C(=O)[O-])cn3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+].
What is the InChIKey of sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The InChIKey is KZKAWYGGCBCIQT-BFMZMRQRSA-M. The full InChI is InChI=1S/C24H33N3O7.Na/c1-14(2)5-6-18-23(3,34-18)20-19(31-4)17(7-8-24(20)13-32-24)33-22(30)26-11-16(12-26)27-10-15(9-25-27)21(28)29;/h5,9-10,16-20H,6-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t17-,18-,19-,20-,23+,24+;/m1./s1.
What are the key properties of sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate has a molecular weight of 497.52 g/mol, XLogP of -1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[1-[[(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]oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 138689811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).