methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate

C17H15Br3O6 — CID 163036580

IUPACmethyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cc(O)c(O)c(Br)c1Br)c1cc(O)c(OC)c(Br)c1
InChIInChI=1S/C17H15Br3O6/c1-25-16-10(18)4-7(5-12(16)22)9(17(24)26-2)3-8-6-11(21)15(23)14(20)13(8)19/h4-6,9,21-23H,3H2,1-2H3/t9-/m1/s1
InChIKeyCGWFVWNCURPETC-SECBINFHSA-N
MW555.01 g/mol
LogP4.60
Rot. Bonds5

About methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate

methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate (PubChem CID 163036580) has the molecular formula C17H15Br3O6 and a molecular weight of 555.01 g/mol. Its IUPAC name is methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate
PubChem CID163036580
Molecular FormulaC17H15Br3O6
Molecular Weight555.01 g/mol
Exact Mass551.84
IUPAC Namemethyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cc(O)c(O)c(Br)c1Br)c1cc(O)c(OC)c(Br)c1
InChIInChI=1S/C17H15Br3O6/c1-25-16-10(18)4-7(5-12(16)22)9(17(24)26-2)3-8-6-11(21)15(23)14(20)13(8)19/h4-6,9,21-23H,3H2,1-2H3/t9-/m1/s1
InChIKeyCGWFVWNCURPETC-SECBINFHSA-N
XLogP4.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate (CID 163036580) is methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1cc(O)c(O)c(Br)c1Br)c1cc(O)c(OC)c(Br)c1.
What is the InChIKey of methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate?
The InChIKey is CGWFVWNCURPETC-SECBINFHSA-N. The full InChI is InChI=1S/C17H15Br3O6/c1-25-16-10(18)4-7(5-12(16)22)9(17(24)26-2)3-8-6-11(21)15(23)14(20)13(8)19/h4-6,9,21-23H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate?
methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate has a molecular weight of 555.01 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate is sourced from PubChem (CID 163036580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).