methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C16H17BrO6 — CID 1260386

IUPACmethyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C(C)(C)C(=O)OC
InChIInChI=1S/C16H17BrO6/c1-16(2,15(20)22-4)12-9-7-8(17)5-6-10(9)23-14(19)11(12)13(18)21-3/h5-7,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyZQLQNGVBGAXTCJ-NEPJUHHUSA-N
MW385.21 g/mol
LogP2.44
Rot. Bonds3

About methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 1260386) has the molecular formula C16H17BrO6 and a molecular weight of 385.21 g/mol. Its IUPAC name is methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID1260386
Molecular FormulaC16H17BrO6
Molecular Weight385.21 g/mol
Exact Mass384.02
IUPAC Namemethyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C(C)(C)C(=O)OC
InChIInChI=1S/C16H17BrO6/c1-16(2,15(20)22-4)12-9-7-8(17)5-6-10(9)23-14(19)11(12)13(18)21-3/h5-7,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyZQLQNGVBGAXTCJ-NEPJUHHUSA-N
XLogP2.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Bromochroman-2-one
CID 266737
6-Bromo-3,4-dihydro-4-phenyl-2H-1-benzopyran-2-one
CID 2924973
(6-Bromo-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850097
6-Bromo-4-(2-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one
CID 17756935
ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
CID 45273714
Ethyl 2-oxo-3,4-dihydro-2H-1-benzopyran-3-carboxylate
CID 334443
2-(9H-Xanthen-9-YL)-malonic acid dimethyl ester
CID 14317249
methyl 6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxylate
CID 2927549
6-bromo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 16228564
8-bromo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 72698894
Diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CID 2937761
methyl (4S)-6-bromo-4-[(1R)-1-methoxycarbonyl-2-oxo-propyl]-2-methyl-4H-chromene-3-carboxylate
CID 118723065

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 1260386) is methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is ZQLQNGVBGAXTCJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17BrO6/c1-16(2,15(20)22-4)12-9-7-8(17)5-6-10(9)23-14(19)11(12)13(18)21-3/h5-7,11-12H,1-4H3/t11-,12+/m1/s1.
What are the key properties of methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 385.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 1260386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).