1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate

C20H22Br4O6 — CID 72823247

IUPAC1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate
SMILESCCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br
InChIInChI=1S/C20H22Br4O6/c1-4-6-8-10-13(21)19(29-17(10)26)15(23)16(24)20(19)14(22)12(18(27)30-20)11(7-5-2)28-9(3)25/h11,15-16H,4-8H2,1-3H3
InChIKeyKJJZJKARRMQVGU-UHFFFAOYSA-N
MW678.01 g/mol
LogP5.34
Rot. Bonds7

About 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate

1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate (PubChem CID 72823247) has the molecular formula C20H22Br4O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate.

Molecular Properties

Compound Name1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate
PubChem CID72823247
Molecular FormulaC20H22Br4O6
Molecular Weight678.01 g/mol
Exact Mass673.81
IUPAC Name1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate
SMILESCCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br
InChIInChI=1S/C20H22Br4O6/c1-4-6-8-10-13(21)19(29-17(10)26)15(23)16(24)20(19)14(22)12(18(27)30-20)11(7-5-2)28-9(3)25/h11,15-16H,4-8H2,1-3H3
InChIKeyKJJZJKARRMQVGU-UHFFFAOYSA-N
XLogP5.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.01
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate?
The IUPAC name of 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate (CID 72823247) is 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate.
What is the SMILES notation for 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate?
The canonical SMILES for 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate is CCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br.
What is the InChIKey of 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate?
The InChIKey is KJJZJKARRMQVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br4O6/c1-4-6-8-10-13(21)19(29-17(10)26)15(23)16(24)20(19)14(22)12(18(27)30-20)11(7-5-2)28-9(3)25/h11,15-16H,4-8H2,1-3H3.
What are the key properties of 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate?
1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate has a molecular weight of 678.01 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,10,11,12-tetrabromo-2-butyl-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl)butyl acetate is sourced from PubChem (CID 72823247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).