methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate

C20H17BrO5 — CID 26517538

IUPACmethyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C20H17BrO5/c1-11(18(22)12-6-4-3-5-7-12)16-14-10-13(21)8-9-15(14)26-20(24)17(16)19(23)25-2/h3-11,16-17H,1-2H3/t11-,16+,17+/m1/s1
InChIKeyMRXREZNWTOUTPH-NVGVWMPQSA-N
MW417.26 g/mol
LogP3.76
Rot. Bonds4

About methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate

methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate (PubChem CID 26517538) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
PubChem CID26517538
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Namemethyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C20H17BrO5/c1-11(18(22)12-6-4-3-5-7-12)16-14-10-13(21)8-9-15(14)26-20(24)17(16)19(23)25-2/h3-11,16-17H,1-2H3/t11-,16+,17+/m1/s1
InChIKeyMRXREZNWTOUTPH-NVGVWMPQSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365474
(3R,4R)-3-benzoyl-6-bromo-4-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365476
methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 6553820
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 1260386
methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 124914291
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
CID 102368347
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 4683295
ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 71474870

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate (CID 26517538) is methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate is COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate?
The InChIKey is MRXREZNWTOUTPH-NVGVWMPQSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-11(18(22)12-6-4-3-5-7-12)16-14-10-13(21)8-9-15(14)26-20(24)17(16)19(23)25-2/h3-11,16-17H,1-2H3/t11-,16+,17+/m1/s1.
What are the key properties of methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate?
methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 26517538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).