[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate

C19H17Br3O7 — CID 162854649

IUPAC[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate
SMILESCOCc1cc(OC(C)=O)c(OC(C)=O)c(Cc2cc(O)c(O)c(Br)c2Br)c1Br
InChIInChI=1S/C19H17Br3O7/c1-8(23)28-14-6-11(7-27-3)15(20)12(19(14)29-9(2)24)4-10-5-13(25)18(26)17(22)16(10)21/h5-6,25-26H,4,7H2,1-3H3
InChIKeyZLLVZZUXYHJBLA-UHFFFAOYSA-N
MW597.05 g/mol
LogP4.97
Rot. Bonds6

About [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate

[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate (PubChem CID 162854649) has the molecular formula C19H17Br3O7 and a molecular weight of 597.05 g/mol. Its IUPAC name is [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate
PubChem CID162854649
Molecular FormulaC19H17Br3O7
Molecular Weight597.05 g/mol
Exact Mass593.85
IUPAC Name[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate
SMILESCOCc1cc(OC(C)=O)c(OC(C)=O)c(Cc2cc(O)c(O)c(Br)c2Br)c1Br
InChIInChI=1S/C19H17Br3O7/c1-8(23)28-14-6-11(7-27-3)15(20)12(19(14)29-9(2)24)4-10-5-13(25)18(26)17(22)16(10)21/h5-6,25-26H,4,7H2,1-3H3
InChIKeyZLLVZZUXYHJBLA-UHFFFAOYSA-N
XLogP4.97
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.05
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 53371736
CID 53371736
2,2',3-Tribromo-3',4,4',5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane
CID 10995003
3,4-Dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
3,4-Dibromo-5-(2-bromo-3,4-dihydroxy-6-(isobutoxymethyl)benzyl)benzene-1,2-diol
CID 53371738
Methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate
CID 11444290
Fuzvjqbfhdtdio-uhfffaoysa-
CID 11757071
[3-Bromo-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methanol
CID 46863469
3,4-Dibromo-5-(2-bromo-6-(butoxymethyl)-3,4-dihydroxybenzyl)benzene-1,2-diol
CID 53371737
3,4-Dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl] methyl]benzene-1,2-diol
CID 11293865
3,4-Dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
CID 102580525
[(2S,3R)-2-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 46228285
2,3-Dibromo-6-methoxy-4-(propan-2-yloxymethyl)phenol
CID 137638547

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate (CID 162854649) is [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate is COCc1cc(OC(C)=O)c(OC(C)=O)c(Cc2cc(O)c(O)c(Br)c2Br)c1Br.
What is the InChIKey of [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate?
The InChIKey is ZLLVZZUXYHJBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br3O7/c1-8(23)28-14-6-11(7-27-3)15(20)12(19(14)29-9(2)24)4-10-5-13(25)18(26)17(22)16(10)21/h5-6,25-26H,4,7H2,1-3H3.
What are the key properties of [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate?
[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate has a molecular weight of 597.05 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate is sourced from PubChem (CID 162854649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).