[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate

C20H21BrO7 — CID 71080755

IUPAC[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate
SMILESC/C=C(/C(=O)OC)[C@H]1C(=O)[C@H](OC(=O)c2ccc(Br)cc2)[C@](C)(O)[C@H]1C(C)=O
InChIInChI=1S/C20H21BrO7/c1-5-13(19(25)27-4)14-15(10(2)22)20(3,26)17(16(14)23)28-18(24)11-6-8-12(21)9-7-11/h5-9,14-15,17,26H,1-4H3/b13-5+/t14-,15+,17+,20-/m1/s1
InChIKeyPOCFBPZEPHHYIZ-CYSHLYKDSA-N
MW453.29 g/mol
LogP2.25
Rot. Bonds5

About [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate

[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate (PubChem CID 71080755) has the molecular formula C20H21BrO7 and a molecular weight of 453.29 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate
PubChem CID71080755
Molecular FormulaC20H21BrO7
Molecular Weight453.29 g/mol
Exact Mass452.05
IUPAC Name[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate
SMILESC/C=C(/C(=O)OC)[C@H]1C(=O)[C@H](OC(=O)c2ccc(Br)cc2)[C@](C)(O)[C@H]1C(C)=O
InChIInChI=1S/C20H21BrO7/c1-5-13(19(25)27-4)14-15(10(2)22)20(3,26)17(16(14)23)28-18(24)11-6-8-12(21)9-7-11/h5-9,14-15,17,26H,1-4H3/b13-5+/t14-,15+,17+,20-/m1/s1
InChIKeyPOCFBPZEPHHYIZ-CYSHLYKDSA-N
XLogP2.25
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate (CID 71080755) is [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate is C/C=C(/C(=O)OC)[C@H]1C(=O)[C@H](OC(=O)c2ccc(Br)cc2)[C@](C)(O)[C@H]1C(C)=O.
What is the InChIKey of [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate?
The InChIKey is POCFBPZEPHHYIZ-CYSHLYKDSA-N. The full InChI is InChI=1S/C20H21BrO7/c1-5-13(19(25)27-4)14-15(10(2)22)20(3,26)17(16(14)23)28-18(24)11-6-8-12(21)9-7-11/h5-9,14-15,17,26H,1-4H3/b13-5+/t14-,15+,17+,20-/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate?
[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate has a molecular weight of 453.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 71080755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).