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

C15H11Br5O5 — CID 16757396

IUPAC3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESCOCc1c(Br)c(O)c(O)c(Br)c1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H11Br5O5/c1-25-3-6-4(8(17)12(21)14(23)10(6)19)2-5-7(16)11(20)15(24)13(22)9(5)18/h21-24H,2-3H2,1H3
InChIKeyRDFIGQFCAYWQNC-UHFFFAOYSA-N
MW670.77 g/mol
LogP6.06
Rot. Bonds4

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

3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (PubChem CID 16757396) has the molecular formula C15H11Br5O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
PubChem CID16757396
Molecular FormulaC15H11Br5O5
Molecular Weight670.77 g/mol
Exact Mass665.65
IUPAC Name3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESCOCc1c(Br)c(O)c(O)c(Br)c1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H11Br5O5/c1-25-3-6-4(8(17)12(21)14(23)10(6)19)2-5-7(16)11(20)15(24)13(22)9(5)18/h21-24H,2-3H2,1H3
InChIKeyRDFIGQFCAYWQNC-UHFFFAOYSA-N
XLogP6.06
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 56.06
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 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (CID 16757396) is 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol is COCc1c(Br)c(O)c(O)c(Br)c1Cc1c(Br)c(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is RDFIGQFCAYWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br5O5/c1-25-3-6-4(8(17)12(21)14(23)10(6)19)2-5-7(16)11(20)15(24)13(22)9(5)18/h21-24H,2-3H2,1H3.
What are the key properties of 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 670.77 g/mol, XLogP of 6.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 16757396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).