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

C22H24Br4O8 — CID 72769711

IUPAC1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br
InChIInChI=1S/C22H24Br4O8/c1-5-7-11(31-9(3)27)13-15(23)21(33-19(13)29)17(25)18(26)22(21)16(24)14(20(30)34-22)12(8-6-2)32-10(4)28/h11-12,17-18H,5-8H2,1-4H3
InChIKeyKTVHZSRPYOOBAY-UHFFFAOYSA-N
MW736.04 g/mol
LogP4.88
Rot. Bonds8

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

1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate (PubChem CID 72769711) has the molecular formula C22H24Br4O8 and a molecular weight of 736.04 g/mol. Its IUPAC name is 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate.

Molecular Properties

Compound Name1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate
PubChem CID72769711
Molecular FormulaC22H24Br4O8
Molecular Weight736.04 g/mol
Exact Mass731.82
IUPAC Name1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br
InChIInChI=1S/C22H24Br4O8/c1-5-7-11(31-9(3)27)13-15(23)21(33-19(13)29)17(25)18(26)22(21)16(24)14(20(30)34-22)12(8-6-2)32-10(4)28/h11-12,17-18H,5-8H2,1-4H3
InChIKeyKTVHZSRPYOOBAY-UHFFFAOYSA-N
XLogP4.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.04
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate?
The IUPAC name of 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate (CID 72769711) is 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate.
What is the SMILES notation for 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate?
The canonical SMILES for 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate is CCCC(OC(C)=O)C1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(C(CCC)OC(C)=O)=C1Br.
What is the InChIKey of 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate?
The InChIKey is KTVHZSRPYOOBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br4O8/c1-5-7-11(31-9(3)27)13-15(23)21(33-19(13)29)17(25)18(26)22(21)16(24)14(20(30)34-22)12(8-6-2)32-10(4)28/h11-12,17-18H,5-8H2,1-4H3.
What are the key properties of 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate?
1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate has a molecular weight of 736.04 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1-acetyloxybutyl)-1,10,11,12-tetrabromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl acetate is sourced from PubChem (CID 72769711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).