[(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate

C20H24Br2O7 — CID 101348539

IUPAC[(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate
SMILESCCC[C@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](CCC)OC(C)=O)C(=O)O1
InChIInChI=1S/C20H24Br2O7/c1-4-6-13(24)11-8-19(28-17(11)25)15(21)16(22)20(19)9-12(18(26)29-20)14(7-5-2)27-10(3)23/h8-9,13-16,24H,4-7H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1
InChIKeyKJMKJBZODFGSMJ-WOEIGVFJSA-N
MW536.21 g/mol
LogP2.86
Rot. Bonds7

About [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate

[(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate (PubChem CID 101348539) has the molecular formula C20H24Br2O7 and a molecular weight of 536.21 g/mol. Its IUPAC name is [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate
PubChem CID101348539
Molecular FormulaC20H24Br2O7
Molecular Weight536.21 g/mol
Exact Mass533.99
IUPAC Name[(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate
SMILESCCC[C@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](CCC)OC(C)=O)C(=O)O1
InChIInChI=1S/C20H24Br2O7/c1-4-6-13(24)11-8-19(28-17(11)25)15(21)16(22)20(19)9-12(18(26)29-20)14(7-5-2)27-10(3)23/h8-9,13-16,24H,4-7H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1
InChIKeyKJMKJBZODFGSMJ-WOEIGVFJSA-N
XLogP2.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-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 [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate (CID 101348539) is [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate is CCC[C@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](CCC)OC(C)=O)C(=O)O1.
What is the InChIKey of [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate?
The InChIKey is KJMKJBZODFGSMJ-WOEIGVFJSA-N. The full InChI is InChI=1S/C20H24Br2O7/c1-4-6-13(24)11-8-19(28-17(11)25)15(21)16(22)20(19)9-12(18(26)29-20)14(7-5-2)27-10(3)23/h8-9,13-16,24H,4-7H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1.
What are the key properties of [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate?
[(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate has a molecular weight of 536.21 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-9-yl]butyl] acetate is sourced from PubChem (CID 101348539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).