1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

C26H27BrN2O7 — CID 88725647

IUPAC1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILESCC(OOCc1ccccc1)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OOCc1ccccc1
InChIInChI=1S/C26H27BrN2O7/c1-18(35-32-16-19-8-4-2-5-9-19)24-22(36-33-17-20-10-6-3-7-11-20)14-23(34-24)29-15-21(12-13-27)25(30)28-26(29)31/h2-13,15,18,22-24H,14,16-17H2,1H3,(H,28,30,31)/b13-12+/t18?,22-,23+,24+/m0/s1
InChIKeyWICYMDCQFGXNGG-QZVBHYGSSA-N
MW559.41 g/mol
LogP4.24
Rot. Bonds11

About 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (PubChem CID 88725647) has the molecular formula C26H27BrN2O7 and a molecular weight of 559.41 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
PubChem CID88725647
Molecular FormulaC26H27BrN2O7
Molecular Weight559.41 g/mol
Exact Mass558.10
IUPAC Name1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILESCC(OOCc1ccccc1)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OOCc1ccccc1
InChIInChI=1S/C26H27BrN2O7/c1-18(35-32-16-19-8-4-2-5-9-19)24-22(36-33-17-20-10-6-3-7-11-20)14-23(34-24)29-15-21(12-13-27)25(30)28-26(29)31/h2-13,15,18,22-24H,14,16-17H2,1H3,(H,28,30,31)/b13-12+/t18?,22-,23+,24+/m0/s1
InChIKeyWICYMDCQFGXNGG-QZVBHYGSSA-N
XLogP4.24
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90894599
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 173088850
ethyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 134152322
benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664004
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (CID 88725647) is 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is CC(OOCc1ccccc1)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OOCc1ccccc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The InChIKey is WICYMDCQFGXNGG-QZVBHYGSSA-N. The full InChI is InChI=1S/C26H27BrN2O7/c1-18(35-32-16-19-8-4-2-5-9-19)24-22(36-33-17-20-10-6-3-7-11-20)14-23(34-24)29-15-21(12-13-27)25(30)28-26(29)31/h2-13,15,18,22-24H,14,16-17H2,1H3,(H,28,30,31)/b13-12+/t18?,22-,23+,24+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione has a molecular weight of 559.41 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 88725647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).