4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C17H19BrO3 — CID 3070533

IUPAC4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)c2ccc(Br)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H19BrO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKeyJUQGHCALPJHCNK-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.06
Rot. Bonds2

About 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3070533) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3070533
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)c2ccc(Br)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H19BrO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKeyJUQGHCALPJHCNK-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159669
N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276223
3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 163360884
3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride
CID 13082976
3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 3955292
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 70331758
(4-bromophenyl)-(4-chlorophenyl)methanol;ethane
CID 143569170
N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861450
(4-bromophenyl)-(2-iodo-3-methylphenyl)methanol
CID 114029440

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 3070533) is 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(O)c2ccc(Br)cc2)C2(CCCCC2)OC1=O.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is JUQGHCALPJHCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 351.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3070533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).