methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate

C25H41NO7 — CID 58680475

IUPACmethyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(C)(C)C
InChIInChI=1S/C25H41NO7/c1-15(2)9-10-17-24(6,33-17)20-19(29-7)16(11-12-25(20)14-31-25)32-18(27)13-26-21(22(28)30-8)23(3,4)5/h9,16-17,19-21,26H,10-14H2,1-8H3/t16-,17?,19-,20-,21?,24+,25+/m1/s1
InChIKeyOKFLZBKWUYQRLC-QRUXRXBZSA-N
MW467.60 g/mol
LogP2.78
Rot. Bonds9

About methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate

methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate (PubChem CID 58680475) has the molecular formula C25H41NO7 and a molecular weight of 467.60 g/mol. Its IUPAC name is methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate
PubChem CID58680475
Molecular FormulaC25H41NO7
Molecular Weight467.60 g/mol
Exact Mass467.29
IUPAC Namemethyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(C)(C)C
InChIInChI=1S/C25H41NO7/c1-15(2)9-10-17-24(6,33-17)20-19(29-7)16(11-12-25(20)14-31-25)32-18(27)13-26-21(22(28)30-8)23(3,4)5/h9,16-17,19-21,26H,10-14H2,1-8H3/t16-,17?,19-,20-,21?,24+,25+/m1/s1
InChIKeyOKFLZBKWUYQRLC-QRUXRXBZSA-N
XLogP2.78
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
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 methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate (CID 58680475) is methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate is COC(=O)C(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate?
The InChIKey is OKFLZBKWUYQRLC-QRUXRXBZSA-N. The full InChI is InChI=1S/C25H41NO7/c1-15(2)9-10-17-24(6,33-17)20-19(29-7)16(11-12-25(20)14-31-25)32-18(27)13-26-21(22(28)30-8)23(3,4)5/h9,16-17,19-21,26H,10-14H2,1-8H3/t16-,17?,19-,20-,21?,24+,25+/m1/s1.
What are the key properties of methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate?
methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate has a molecular weight of 467.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 58680475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).