3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol

C14H8Br6O5 — CID 23426771

IUPAC3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O5/c15-5-3(7(17)11(21)13(23)9(5)19)1-25-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2
InChIKeyBRLKFLGNILMDCZ-UHFFFAOYSA-N
MW735.64 g/mol
LogP6.80
Rot. Bonds4

About 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol

3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (PubChem CID 23426771) has the molecular formula C14H8Br6O5 and a molecular weight of 735.64 g/mol. Its IUPAC name is 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
PubChem CID23426771
Molecular FormulaC14H8Br6O5
Molecular Weight735.64 g/mol
Exact Mass729.55
IUPAC Name3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
SMILESOc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O5/c15-5-3(7(17)11(21)13(23)9(5)19)1-25-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2
InChIKeyBRLKFLGNILMDCZ-UHFFFAOYSA-N
XLogP6.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.64
LogP ≤ 56.80
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The IUPAC name of 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol (CID 23426771) is 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol.
What is the SMILES notation for 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The canonical SMILES for 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is Oc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
The InChIKey is BRLKFLGNILMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br6O5/c15-5-3(7(17)11(21)13(23)9(5)19)1-25-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2.
What are the key properties of 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol?
3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol has a molecular weight of 735.64 g/mol, XLogP of 6.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-tribromo-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol is sourced from PubChem (CID 23426771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).