[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C20H24BrNO6 — CID 66797707

IUPAC[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Br)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C20H24BrNO6/c1-5-26-19(24)27-17-16(15-12(2)10-14(21)11-13(15)3)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyTZEGEOCTUUYWLI-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.90
Rot. Bonds4

About [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 66797707) has the molecular formula C20H24BrNO6 and a molecular weight of 454.32 g/mol. Its IUPAC name is [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID66797707
Molecular FormulaC20H24BrNO6
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Br)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C20H24BrNO6/c1-5-26-19(24)27-17-16(15-12(2)10-14(21)11-13(15)3)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyTZEGEOCTUUYWLI-UHFFFAOYSA-N
XLogP3.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 66797707) is [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(Br)cc2C)C(=O)OC12CCN(OC)CC2.
What is the InChIKey of [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is TZEGEOCTUUYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO6/c1-5-26-19(24)27-17-16(15-12(2)10-14(21)11-13(15)3)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3.
What are the key properties of [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 454.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 66797707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).