[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate

C19H21BrO5 — CID 135010101

IUPAC[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate
SMILESCOC(=O)/C=C/CC[C@@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO5/c1-19(12-4-3-5-17(22)24-2)15(21)10-11-16(19)25-18(23)13-6-8-14(20)9-7-13/h3,5-9,16H,4,10-12H2,1-2H3/b5-3+/t16-,19-/m0/s1
InChIKeyYZPPBZZKLKOWCM-JLCHBGMNSA-N
MW409.28 g/mol
LogP3.85
Rot. Bonds6

About [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate

[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate (PubChem CID 135010101) has the molecular formula C19H21BrO5 and a molecular weight of 409.28 g/mol. Its IUPAC name is [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate
PubChem CID135010101
Molecular FormulaC19H21BrO5
Molecular Weight409.28 g/mol
Exact Mass408.06
IUPAC Name[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate
SMILESCOC(=O)/C=C/CC[C@@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO5/c1-19(12-4-3-5-17(22)24-2)15(21)10-11-16(19)25-18(23)13-6-8-14(20)9-7-13/h3,5-9,16H,4,10-12H2,1-2H3/b5-3+/t16-,19-/m0/s1
InChIKeyYZPPBZZKLKOWCM-JLCHBGMNSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate (CID 135010101) is [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate is COC(=O)/C=C/CC[C@@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate?
The InChIKey is YZPPBZZKLKOWCM-JLCHBGMNSA-N. The full InChI is InChI=1S/C19H21BrO5/c1-19(12-4-3-5-17(22)24-2)15(21)10-11-16(19)25-18(23)13-6-8-14(20)9-7-13/h3,5-9,16H,4,10-12H2,1-2H3/b5-3+/t16-,19-/m0/s1.
What are the key properties of [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate?
[(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate has a molecular weight of 409.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(E)-5-methoxy-5-oxopent-3-enyl]-2-methyl-3-oxocyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 135010101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).