4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol

C15H19BrO2 — CID 163112590

IUPAC4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol
SMILESCc1cc(O)c(C2(C)CCC3(C)OC32C)cc1Br
InChIInChI=1S/C15H19BrO2/c1-9-7-12(17)10(8-11(9)16)13(2)5-6-14(3)15(13,4)18-14/h7-8,17H,5-6H2,1-4H3
InChIKeyQFRQSPJJVSZAOL-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.06
Rot. Bonds1

About 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol

4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol (PubChem CID 163112590) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol
PubChem CID163112590
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol
SMILESCc1cc(O)c(C2(C)CCC3(C)OC32C)cc1Br
InChIInChI=1S/C15H19BrO2/c1-9-7-12(17)10(8-11(9)16)13(2)5-6-14(3)15(13,4)18-14/h7-8,17H,5-6H2,1-4H3
InChIKeyQFRQSPJJVSZAOL-UHFFFAOYSA-N
XLogP4.06
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
CID 86302421
(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane
CID 162935038
4-bromo-2-(1,3-dimethyl-2-methylidenecyclopentyl)-5-methylphenol
CID 3015472
(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
CID 59898695
6-bromo-1,1,4,4,7-pentamethylnaphthalene
CID 10956849
2-methyl-5-(1,2,2-trimethylcyclopentyl)benzene-1,4-diol
CID 11356756
2-[(1-aminocyclopropyl)methyl]-4-bromo-5-methylphenol
CID 117393309
4-(5-bromo-2,4-dimethylphenyl)-2,5-dimethylphenol
CID 143802761
6-bromo-7-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
CID 159044062
(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
CID 69155443
2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-4-[5-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-4-hydroxy-2-methylphenyl]-5-methylphenol
CID 72997130
3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
CID 169257033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol?
The IUPAC name of 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol (CID 163112590) is 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol.
What is the SMILES notation for 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol?
The canonical SMILES for 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol is Cc1cc(O)c(C2(C)CCC3(C)OC32C)cc1Br.
What is the InChIKey of 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol?
The InChIKey is QFRQSPJJVSZAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-9-7-12(17)10(8-11(9)16)13(2)5-6-14(3)15(13,4)18-14/h7-8,17H,5-6H2,1-4H3.
What are the key properties of 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol?
4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol has a molecular weight of 311.22 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol is sourced from PubChem (CID 163112590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).