[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate

C22H36N2O6 — CID 22016536

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
SMILESCOC1C(OC(=O)NC(C(N)=O)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)
InChIKeyQBDVVYNLLXGUGN-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.30
Rot. Bonds8

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate (PubChem CID 22016536) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
PubChem CID22016536
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
SMILESCOC1C(OC(=O)NC(C(N)=O)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)
InChIKeyQBDVVYNLLXGUGN-UHFFFAOYSA-N
XLogP2.30
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.30
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate (CID 22016536) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate is COC1C(OC(=O)NC(C(N)=O)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate?
The InChIKey is QBDVVYNLLXGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26).
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate has a molecular weight of 424.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 22016536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).