(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid

C15H11Br3O6 — CID 134852828

IUPAC(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
SMILESCOc1c(O)cc([C@H](C(=O)O)c2cc(O)c(O)c(Br)c2Br)cc1Br
InChIInChI=1S/C15H11Br3O6/c1-24-14-7(16)2-5(3-9(14)20)10(15(22)23)6-4-8(19)13(21)12(18)11(6)17/h2-4,10,19-21H,1H3,(H,22,23)/t10-/m0/s1
InChIKeyJOTRTLAVSWDUMF-JTQLQIEISA-N
MW526.96 g/mol
LogP4.32
Rot. Bonds4

About (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid

(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid (PubChem CID 134852828) has the molecular formula C15H11Br3O6 and a molecular weight of 526.96 g/mol. Its IUPAC name is (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
PubChem CID134852828
Molecular FormulaC15H11Br3O6
Molecular Weight526.96 g/mol
Exact Mass523.81
IUPAC Name(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
SMILESCOc1c(O)cc([C@H](C(=O)O)c2cc(O)c(O)c(Br)c2Br)cc1Br
InChIInChI=1S/C15H11Br3O6/c1-24-14-7(16)2-5(3-9(14)20)10(15(22)23)6-4-8(19)13(21)12(18)11(6)17/h2-4,10,19-21H,1H3,(H,22,23)/t10-/m0/s1
InChIKeyJOTRTLAVSWDUMF-JTQLQIEISA-N
XLogP4.32
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid (CID 134852828) is (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid is COc1c(O)cc([C@H](C(=O)O)c2cc(O)c(O)c(Br)c2Br)cc1Br.
What is the InChIKey of (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The InChIKey is JOTRTLAVSWDUMF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H11Br3O6/c1-24-14-7(16)2-5(3-9(14)20)10(15(22)23)6-4-8(19)13(21)12(18)11(6)17/h2-4,10,19-21H,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
(2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid has a molecular weight of 526.96 g/mol, XLogP of 4.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 134852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).