3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

C24H28Br4O8 — CID 70633346

IUPAC3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CC1OCC(C)(CC2(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C2(CC2(C)COC(C=C)OC2)C(=O)O)CO1
InChIInChI=1S/C24H28Br4O8/c1-5-13-33-9-21(3,10-34-13)7-23(19(29)30)17(27)15(25)16(26)18(28)24(23,20(31)32)8-22(4)11-35-14(6-2)36-12-22/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,29,30)(H,31,32)
InChIKeyHYVDCSSQSXVWGL-UHFFFAOYSA-N
MW764.10 g/mol
LogP6.06
Rot. Bonds8

About 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70633346) has the molecular formula C24H28Br4O8 and a molecular weight of 764.10 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70633346
Molecular FormulaC24H28Br4O8
Molecular Weight764.10 g/mol
Exact Mass759.85
IUPAC Name3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CC1OCC(C)(CC2(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C2(CC2(C)COC(C=C)OC2)C(=O)O)CO1
InChIInChI=1S/C24H28Br4O8/c1-5-13-33-9-21(3,10-34-13)7-23(19(29)30)17(27)15(25)16(26)18(28)24(23,20(31)32)8-22(4)11-35-14(6-2)36-12-22/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,29,30)(H,31,32)
InChIKeyHYVDCSSQSXVWGL-UHFFFAOYSA-N
XLogP6.06
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.10
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70633346) is 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is C=CC1OCC(C)(CC2(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C2(CC2(C)COC(C=C)OC2)C(=O)O)CO1.
What is the InChIKey of 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is HYVDCSSQSXVWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br4O8/c1-5-13-33-9-21(3,10-34-13)7-23(19(29)30)17(27)15(25)16(26)18(28)24(23,20(31)32)8-22(4)11-35-14(6-2)36-12-22/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,29,30)(H,31,32).
What are the key properties of 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 764.10 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70633346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).