1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol

C10H16Br6O7 — CID 139971933

IUPAC1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol
SMILESOC(Br)C(COCC(C(O)Br)(C(O)Br)C(O)Br)(C(O)Br)C(O)Br
InChIInChI=1S/C10H16Br6O7/c11-3(17)9(4(12)18,5(13)19)1-23-2-10(6(14)20,7(15)21)8(16)22/h3-8,17-22H,1-2H2
InChIKeyDREIMUWFAMRJDF-UHFFFAOYSA-N
MW727.66 g/mol
LogP1.26
Rot. Bonds10

About 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol

1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol (PubChem CID 139971933) has the molecular formula C10H16Br6O7 and a molecular weight of 727.66 g/mol. Its IUPAC name is 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol.

Molecular Properties

Compound Name1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol
PubChem CID139971933
Molecular FormulaC10H16Br6O7
Molecular Weight727.66 g/mol
Exact Mass721.60
IUPAC Name1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol
SMILESOC(Br)C(COCC(C(O)Br)(C(O)Br)C(O)Br)(C(O)Br)C(O)Br
InChIInChI=1S/C10H16Br6O7/c11-3(17)9(4(12)18,5(13)19)1-23-2-10(6(14)20,7(15)21)8(16)22/h3-8,17-22H,1-2H2
InChIKeyDREIMUWFAMRJDF-UHFFFAOYSA-N
XLogP1.26
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol?
The IUPAC name of 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol (CID 139971933) is 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol.
What is the SMILES notation for 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol?
The canonical SMILES for 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol is OC(Br)C(COCC(C(O)Br)(C(O)Br)C(O)Br)(C(O)Br)C(O)Br.
What is the InChIKey of 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol?
The InChIKey is DREIMUWFAMRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br6O7/c11-3(17)9(4(12)18,5(13)19)1-23-2-10(6(14)20,7(15)21)8(16)22/h3-8,17-22H,1-2H2.
What are the key properties of 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol?
1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol has a molecular weight of 727.66 g/mol, XLogP of 1.26, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol is sourced from PubChem (CID 139971933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).