methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate

C25H24BrNO7 — CID 102181775

IUPACmethyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H24BrNO7/c1-32-18-11-7-16(8-12-18)21-19-4-3-13-34-22(19)23(28)25(21,24(29)33-2)20(14-27(30)31)15-5-9-17(26)10-6-15/h5-12,20-21H,3-4,13-14H2,1-2H3/t20-,21+,25-/m0/s1
InChIKeySUWRYYYJHNOEEA-BKSPAHHJSA-N
MW530.37 g/mol
LogP4.41
Rot. Bonds7

About methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate

methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate (PubChem CID 102181775) has the molecular formula C25H24BrNO7 and a molecular weight of 530.37 g/mol. Its IUPAC name is methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate
PubChem CID102181775
Molecular FormulaC25H24BrNO7
Molecular Weight530.37 g/mol
Exact Mass529.07
IUPAC Namemethyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H24BrNO7/c1-32-18-11-7-16(8-12-18)21-19-4-3-13-34-22(19)23(28)25(21,24(29)33-2)20(14-27(30)31)15-5-9-17(26)10-6-15/h5-12,20-21H,3-4,13-14H2,1-2H3/t20-,21+,25-/m0/s1
InChIKeySUWRYYYJHNOEEA-BKSPAHHJSA-N
XLogP4.41
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate with MolForge

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Related Compounds

methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
CID 101267772
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate
CID 66918100
methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
2-methoxy-5-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]furan
CID 101445862
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
CID 139184449
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate?
The IUPAC name of methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate (CID 102181775) is methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate is COC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate?
The InChIKey is SUWRYYYJHNOEEA-BKSPAHHJSA-N. The full InChI is InChI=1S/C25H24BrNO7/c1-32-18-11-7-16(8-12-18)21-19-4-3-13-34-22(19)23(28)25(21,24(29)33-2)20(14-27(30)31)15-5-9-17(26)10-6-15/h5-12,20-21H,3-4,13-14H2,1-2H3/t20-,21+,25-/m0/s1.
What are the key properties of methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate?
methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate has a molecular weight of 530.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 102181775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).