(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one

C13H13Br3O3 — CID 10366827

IUPAC(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H13Br3O3/c14-9-7(5-6-3-1-2-4-8(6)17)10(15)12(18)13(19)11(9)16/h6,18-19H,1-5H2/t6-/m1/s1
InChIKeyLLMBLIAKCCQZSI-ZCFIWIBFSA-N
MW456.96 g/mol
LogP4.69
Rot. Bonds2

About (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one

(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one (PubChem CID 10366827) has the molecular formula C13H13Br3O3 and a molecular weight of 456.96 g/mol. Its IUPAC name is (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one
PubChem CID10366827
Molecular FormulaC13H13Br3O3
Molecular Weight456.96 g/mol
Exact Mass453.84
IUPAC Name(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H13Br3O3/c14-9-7(5-6-3-1-2-4-8(6)17)10(15)12(18)13(19)11(9)16/h6,18-19H,1-5H2/t6-/m1/s1
InChIKeyLLMBLIAKCCQZSI-ZCFIWIBFSA-N
XLogP4.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one (CID 10366827) is (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one is O=C1CCCC[C@@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br.
What is the InChIKey of (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is LLMBLIAKCCQZSI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H13Br3O3/c14-9-7(5-6-3-1-2-4-8(6)17)10(15)12(18)13(19)11(9)16/h6,18-19H,1-5H2/t6-/m1/s1.
What are the key properties of (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one?
(2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 456.96 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 10366827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).