2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide

C21H34N2O5 — CID 129295427

IUPAC2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide
SMILESCNCC(=O)NC(=O)CC1CCC2(CO2)C(C2(C)OC2CC=C(C)C)C1OC
InChIInChI=1S/C21H34N2O5/c1-13(2)6-7-15-20(3,28-15)19-18(26-5)14(8-9-21(19)12-27-21)10-16(24)23-17(25)11-22-4/h6,14-15,18-19,22H,7-12H2,1-5H3,(H,23,24,25)
InChIKeyYNVJHCCAFFDSEE-UHFFFAOYSA-N
MW394.51 g/mol
LogP1.56
Rot. Bonds8

About 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide

2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide (PubChem CID 129295427) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide.

Molecular Properties

Compound Name2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide
PubChem CID129295427
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide
SMILESCNCC(=O)NC(=O)CC1CCC2(CO2)C(C2(C)OC2CC=C(C)C)C1OC
InChIInChI=1S/C21H34N2O5/c1-13(2)6-7-15-20(3,28-15)19-18(26-5)14(8-9-21(19)12-27-21)10-16(24)23-17(25)11-22-4/h6,14-15,18-19,22H,7-12H2,1-5H3,(H,23,24,25)
InChIKeyYNVJHCCAFFDSEE-UHFFFAOYSA-N
XLogP1.56
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide with MolForge

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Related Compounds

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
2-chloro-N-[(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]acetamide
CID 159132695
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
CID 20872960
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate
CID 148967407
[(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
[(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-(2-methylprop-2-enylamino)acetate
CID 10135208
[(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] 2-(propan-2-ylamino)acetate
CID 58680456
[(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-(tert-butylamino)acetate
CID 10294128
[(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-(2,2-dimethoxyethylamino)acetate
CID 163985525
methyl 2-[[2-[[(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]oxy]-2-oxoethyl]amino]propanoate
CID 10273988

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide (CID 129295427) is 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide.
What is the SMILES notation for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The canonical SMILES for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide is CNCC(=O)NC(=O)CC1CCC2(CO2)C(C2(C)OC2CC=C(C)C)C1OC.
What is the InChIKey of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The InChIKey is YNVJHCCAFFDSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-13(2)6-7-15-20(3,28-15)19-18(26-5)14(8-9-21(19)12-27-21)10-16(24)23-17(25)11-22-4/h6,14-15,18-19,22H,7-12H2,1-5H3,(H,23,24,25).
What are the key properties of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide has a molecular weight of 394.51 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide is sourced from PubChem (CID 129295427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).