[(1R)-1-[(5S,6S,11R,12R)-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 11377384

IUPAC[(1R)-1-[(5S,6S,11R,12R)-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)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C([C@@H](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/t11-,15+,16+,19-,20-/m1/s1
InChIKeyKJJZJKARRMQVGU-ZYHFBJIYSA-N
MW678.01 g/mol
LogP5.34
Rot. Bonds7

About [(1R)-1-[(5S,6S,11R,12R)-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

[(1R)-1-[(5S,6S,11R,12R)-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 11377384) has the molecular formula C20H22Br4O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is [(1R)-1-[(5S,6S,11R,12R)-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 Name[(1R)-1-[(5S,6S,11R,12R)-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 CID11377384
Molecular FormulaC20H22Br4O6
Molecular Weight678.01 g/mol
Exact Mass673.81
IUPAC Name[(1R)-1-[(5S,6S,11R,12R)-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)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C([C@@H](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/t11-,15+,16+,19-,20-/m1/s1
InChIKeyKJJZJKARRMQVGU-ZYHFBJIYSA-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 [(1R)-1-[(5S,6S,11R,12R)-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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(5S,6S,11R,12R)-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 [(1R)-1-[(5S,6S,11R,12R)-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 11377384) is [(1R)-1-[(5S,6S,11R,12R)-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 [(1R)-1-[(5S,6S,11R,12R)-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 [(1R)-1-[(5S,6S,11R,12R)-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)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C([C@@H](CCC)OC(C)=O)=C1Br.
What is the InChIKey of [(1R)-1-[(5S,6S,11R,12R)-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-ZYHFBJIYSA-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/t11-,15+,16+,19-,20-/m1/s1.
What are the key properties of [(1R)-1-[(5S,6S,11R,12R)-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?
[(1R)-1-[(5S,6S,11R,12R)-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 [(1R)-1-[(5S,6S,11R,12R)-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 11377384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).