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

C22H26Br2O8 — CID 101348537

IUPAC[(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=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/C22H26Br2O8/c1-5-7-15(29-11(3)25)13-9-21(31-19(13)27)17(23)18(24)22(21)10-14(20(28)32-22)16(8-6-2)30-12(4)26/h9-10,15-18H,5-8H2,1-4H3/t15-,16+,17-,18-,21+,22+/m0/s1
InChIKeyHHSUUJUEVGKWAZ-QDJVIIKBSA-N
MW578.25 g/mol
LogP3.43
Rot. Bonds8

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

[(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate (PubChem CID 101348537) has the molecular formula C22H26Br2O8 and a molecular weight of 578.25 g/mol. Its IUPAC name is [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate
PubChem CID101348537
Molecular FormulaC22H26Br2O8
Molecular Weight578.25 g/mol
Exact Mass576.00
IUPAC Name[(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=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/C22H26Br2O8/c1-5-7-15(29-11(3)25)13-9-21(31-19(13)27)17(23)18(24)22(21)10-14(20(28)32-22)16(8-6-2)30-12(4)26/h9-10,15-18H,5-8H2,1-4H3/t15-,16+,17-,18-,21+,22+/m0/s1
InChIKeyHHSUUJUEVGKWAZ-QDJVIIKBSA-N
XLogP3.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.25
LogP ≤ 53.43
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate?
The IUPAC name of [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate (CID 101348537) is [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate.
What is the SMILES notation for [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate?
The canonical SMILES for [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate is CCC[C@H](OC(C)=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 [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate?
The InChIKey is HHSUUJUEVGKWAZ-QDJVIIKBSA-N. The full InChI is InChI=1S/C22H26Br2O8/c1-5-7-15(29-11(3)25)13-9-21(31-19(13)27)17(23)18(24)22(21)10-14(20(28)32-22)16(8-6-2)30-12(4)26/h9-10,15-18H,5-8H2,1-4H3/t15-,16+,17-,18-,21+,22+/m0/s1.
What are the key properties of [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate?
[(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate has a molecular weight of 578.25 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5S,6S,11R,12R)-9-[(1R)-1-acetyloxybutyl]-11,12-dibromo-3,8-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-dien-2-yl]butyl] acetate is sourced from PubChem (CID 101348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).