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]-3-methylazetidin-3-yl]oxyacetate

C23H34NNaO8 — CID 138690037

IUPACsodium 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]-3-methylazetidin-3-yl]oxyacetate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(C)(OCC(=O)[O-])C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+]
InChIInChI=1S/C23H35NO8.Na/c1-14(2)6-7-16-22(4,32-16)19-18(28-5)15(8-9-23(19)13-30-23)31-20(27)24-11-21(3,12-24)29-10-17(25)26;/h6,15-16,18-19H,7-13H2,1-5H3,(H,25,26);/q;+1/p-1/t15-,16-,18-,19-,22+,23+;/m1./s1
InChIKeyIPNTXWBLZBGUBI-SVHGOTKISA-M
MW475.51 g/mol
LogP-1.96
Rot. Bonds8

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]-3-methylazetidin-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]-3-methylazetidin-3-yl]oxyacetate (PubChem CID 138690037) has the molecular formula C23H34NNaO8 and a molecular weight of 475.51 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]-3-methylazetidin-3-yl]oxyacetate.

Molecular Properties

Compound Namesodium 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]-3-methylazetidin-3-yl]oxyacetate
PubChem CID138690037
Molecular FormulaC23H34NNaO8
Molecular Weight475.51 g/mol
Exact Mass475.22
IUPAC Namesodium 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]-3-methylazetidin-3-yl]oxyacetate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(C)(OCC(=O)[O-])C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[Na+]
InChIInChI=1S/C23H35NO8.Na/c1-14(2)6-7-16-22(4,32-16)19-18(28-5)15(8-9-23(19)13-30-23)31-20(27)24-11-21(3,12-24)29-10-17(25)26;/h6,15-16,18-19H,7-13H2,1-5H3,(H,25,26);/q;+1/p-1/t15-,16-,18-,19-,22+,23+;/m1./s1
InChIKeyIPNTXWBLZBGUBI-SVHGOTKISA-M
XLogP-1.96
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-3-methylazetidin-3-yl]oxyacetate with MolForge

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Related Compounds

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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(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] 6-(2,2-difluoroethyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 126574230
[(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] 2,2-dimethylpropanoate
CID 58630479
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
[(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] (1S,5R)-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126591150
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 126573942
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
ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
CID 138719926
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015

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]-3-methylazetidin-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]-3-methylazetidin-3-yl]oxyacetate (CID 138690037) 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]-3-methylazetidin-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]-3-methylazetidin-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]-3-methylazetidin-3-yl]oxyacetate is CO[C@@H]1[C@H](OC(=O)N2CC(C)(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]-3-methylazetidin-3-yl]oxyacetate?
The InChIKey is IPNTXWBLZBGUBI-SVHGOTKISA-M. The full InChI is InChI=1S/C23H35NO8.Na/c1-14(2)6-7-16-22(4,32-16)19-18(28-5)15(8-9-23(19)13-30-23)31-20(27)24-11-21(3,12-24)29-10-17(25)26;/h6,15-16,18-19H,7-13H2,1-5H3,(H,25,26);/q;+1/p-1/t15-,16-,18-,19-,22+,23+;/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]-3-methylazetidin-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]-3-methylazetidin-3-yl]oxyacetate has a molecular weight of 475.51 g/mol, XLogP of -1.96, 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]-3-methylazetidin-3-yl]oxyacetate is sourced from PubChem (CID 138690037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).