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

C23H31NO5 — CID 14988841

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate
SMILESCOC1C(OC(=O)Nc2ccccc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C23H31NO5/c1-15(2)10-11-18-22(3,29-18)20-19(26-4)17(12-13-23(20)14-27-23)28-21(25)24-16-8-6-5-7-9-16/h5-10,17-20H,11-14H2,1-4H3,(H,24,25)
InChIKeyXDBXGWBKSNKXCN-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.31
Rot. Bonds6

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

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate (PubChem CID 14988841) has the molecular formula C23H31NO5 and a molecular weight of 401.50 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-phenylcarbamate.

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-phenylcarbamate
PubChem CID14988841
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate
SMILESCOC1C(OC(=O)Nc2ccccc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C23H31NO5/c1-15(2)10-11-18-22(3,29-18)20-19(26-4)17(12-13-23(20)14-27-23)28-21(25)24-16-8-6-5-7-9-16/h5-10,17-20H,11-14H2,1-4H3,(H,24,25)
InChIKeyXDBXGWBKSNKXCN-UHFFFAOYSA-N
XLogP4.31
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylcarbamate?
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-phenylcarbamate (CID 14988841) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate.
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-phenylcarbamate?
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-phenylcarbamate is COC1C(OC(=O)Nc2ccccc2)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-phenylcarbamate?
The InChIKey is XDBXGWBKSNKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-15(2)10-11-18-22(3,29-18)20-19(26-4)17(12-13-23(20)14-27-23)28-21(25)24-16-8-6-5-7-9-16/h5-10,17-20H,11-14H2,1-4H3,(H,24,25).
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-phenylcarbamate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate has a molecular weight of 401.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylcarbamate is sourced from PubChem (CID 14988841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).