methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate

C24H29BrO5 — CID 88518585

IUPACmethyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CC=C=CC([16OH])C(Br)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C24H29BrO5/c1-4-5-13-19-17(2)16-21(26)20(19)14-9-10-15-22(27)24(25,23(28)29-3)30-18-11-7-6-8-12-18/h5-9,11-13,15,17,19-20,22,27H,4,14,16H2,1-3H3/b13-5+/t10?,17-,19+,20-,22?,24?/m1/s1/i27+0
InChIKeyXUIIZCLKLSILBW-GFYBTERXSA-N
MW477.39 g/mol
LogP4.60
Rot. Bonds9

About methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate

methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate (PubChem CID 88518585) has the molecular formula C24H29BrO5 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate
PubChem CID88518585
Molecular FormulaC24H29BrO5
Molecular Weight477.39 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CC=C=CC([16OH])C(Br)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C24H29BrO5/c1-4-5-13-19-17(2)16-21(26)20(19)14-9-10-15-22(27)24(25,23(28)29-3)30-18-11-7-6-8-12-18/h5-9,11-13,15,17,19-20,22,27H,4,14,16H2,1-3H3/b13-5+/t10?,17-,19+,20-,22?,24?/m1/s1/i27+0
InChIKeyXUIIZCLKLSILBW-GFYBTERXSA-N
XLogP4.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate?
The IUPAC name of methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate (CID 88518585) is methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate.
What is the SMILES notation for methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate?
The canonical SMILES for methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate is CC/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CC=C=CC([16OH])C(Br)(Oc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate?
The InChIKey is XUIIZCLKLSILBW-GFYBTERXSA-N. The full InChI is InChI=1S/C24H29BrO5/c1-4-5-13-19-17(2)16-21(26)20(19)14-9-10-15-22(27)24(25,23(28)29-3)30-18-11-7-6-8-12-18/h5-9,11-13,15,17,19-20,22,27H,4,14,16H2,1-3H3/b13-5+/t10?,17-,19+,20-,22?,24?/m1/s1/i27+0.
What are the key properties of methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate?
methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate has a molecular weight of 477.39 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate is sourced from PubChem (CID 88518585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).