3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C18H21BrO3 — CID 70331758

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H21BrO3/c1-3-12-9-11(2)10-13(19)14(12)15-16(20)18(22-17(15)21)7-5-4-6-8-18/h9-10,20H,3-8H2,1-2H3
InChIKeyAIDGECSRSWDZIO-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.85
Rot. Bonds2

About 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 70331758) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID70331758
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H21BrO3/c1-3-12-9-11(2)10-13(19)14(12)15-16(20)18(22-17(15)21)7-5-4-6-8-18/h9-10,20H,3-8H2,1-2H3
InChIKeyAIDGECSRSWDZIO-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 70331758) is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is CCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is AIDGECSRSWDZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-3-12-9-11(2)10-13(19)14(12)15-16(20)18(22-17(15)21)7-5-4-6-8-18/h9-10,20H,3-8H2,1-2H3.
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 365.27 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70331758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).