8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene

C17H21BrO2 — CID 59929168

IUPAC8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(C2=CCC3(CC2)OCCO3)c(C)c(C)c1Br
InChIInChI=1S/C17H21BrO2/c1-11-10-15(12(2)13(3)16(11)18)14-4-6-17(7-5-14)19-8-9-20-17/h4,10H,5-9H2,1-3H3
InChIKeyOTURECRBBKDRIO-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.68
Rot. Bonds1

About 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene

8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 59929168) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID59929168
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(C2=CCC3(CC2)OCCO3)c(C)c(C)c1Br
InChIInChI=1S/C17H21BrO2/c1-11-10-15(12(2)13(3)16(11)18)14-4-6-17(7-5-14)19-8-9-20-17/h4,10H,5-9H2,1-3H3
InChIKeyOTURECRBBKDRIO-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene (CID 59929168) is 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene is Cc1cc(C2=CCC3(CC2)OCCO3)c(C)c(C)c1Br.
What is the InChIKey of 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is OTURECRBBKDRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-11-10-15(12(2)13(3)16(11)18)14-4-6-17(7-5-14)19-8-9-20-17/h4,10H,5-9H2,1-3H3.
What are the key properties of 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 337.26 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 59929168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).