sodium 2-[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]oxyacetate

About sodium 2-[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]oxyacetate

sodium 2-[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]oxyacetate (PubChem CID 138689839) has the molecular formula C22H32NNaO8 and a molecular weight of 461.49 g/mol. Its IUPAC name is sodium 2-[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]oxyacetate.

Molecular Properties

Compound Name	sodium 2-[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]oxyacetate
PubChem CID	138689839
Molecular Formula	C22H32NNaO8
Molecular Weight	461.49 g/mol
Exact Mass	461.20
IUPAC Name	sodium 2-[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]oxyacetate
SMILES	CO[C@@H]1[C@H](OC(=O)N2CC(OCC(=O)[O-])C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+]
InChI	InChI=1S/C22H33NO8.Na/c1-13(2)5-6-16-21(3,31-16)19-18(27-4)15(7-8-22(19)12-29-22)30-20(26)23-9-14(10-23)28-11-17(24)25;/h5,14-16,18-19H,6-12H2,1-4H3,(H,24,25);/q;+1/p-1/t15-,16-,18-,19-,21+,22+;/m1./s1
InChIKey	YAANMERHOMMXOD-IZHZNJHBSA-M
XLogP	-2.35
TPSA	113.19 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium 2-[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]oxyacetate?

The IUPAC name of sodium 2-[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]oxyacetate (CID 138689839) is sodium 2-[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]oxyacetate.

What is the SMILES notation for sodium 2-[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]oxyacetate?

The canonical SMILES for sodium 2-[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]oxyacetate is CO[C@@H]1[C@H](OC(=O)N2CC(OCC(=O)[O-])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 2-[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]oxyacetate?

The InChIKey is YAANMERHOMMXOD-IZHZNJHBSA-M. The full InChI is InChI=1S/C22H33NO8.Na/c1-13(2)5-6-16-21(3,31-16)19-18(27-4)15(7-8-22(19)12-29-22)30-20(26)23-9-14(10-23)28-11-17(24)25;/h5,14-16,18-19H,6-12H2,1-4H3,(H,24,25);/q;+1/p-1/t15-,16-,18-,19-,21+,22+;/m1./s1.

What are the key properties of sodium 2-[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]oxyacetate?

sodium 2-[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]oxyacetate has a molecular weight of 461.49 g/mol, XLogP of -2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[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]oxyacetate is sourced from PubChem (CID 138689839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).