methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate

C17H17BrO6 — CID 118723065

IUPACmethyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc(Br)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC
InChIInChI=1S/C17H17BrO6/c1-8(19)13(16(20)22-3)15-11-7-10(18)5-6-12(11)24-9(2)14(15)17(21)23-4/h5-7,13,15H,1-4H3/t13-,15+/m0/s1
InChIKeyVUZFNVZEMMDNPY-DZGCQCFKSA-N
MW397.22 g/mol
LogP2.75
Rot. Bonds4

About methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate

methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate (PubChem CID 118723065) has the molecular formula C17H17BrO6 and a molecular weight of 397.22 g/mol. Its IUPAC name is methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
PubChem CID118723065
Molecular FormulaC17H17BrO6
Molecular Weight397.22 g/mol
Exact Mass396.02
IUPAC Namemethyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc(Br)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC
InChIInChI=1S/C17H17BrO6/c1-8(19)13(16(20)22-3)15-11-7-10(18)5-6-12(11)24-9(2)14(15)17(21)23-4/h5-7,13,15H,1-4H3/t13-,15+/m0/s1
InChIKeyVUZFNVZEMMDNPY-DZGCQCFKSA-N
XLogP2.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-butyryl-2H-chromen-2-one
CID 2799663
3-Acetyl-6-bromo-4-methoxychromen-2-one
CID 145950055
3-Acetyl-6-bromo-4-ethoxychromen-2-one
CID 145955997
(6-Bromo-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850097
ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
CID 45273714
7-bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
CID 3344074
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
Diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CID 2937761
methyl 2-(4-bromophenyl)-4-oxo-4H-chromene-3-carboxylate
CID 14791368
ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate
CID 70694599
methyl (4S)-6-methoxy-4-[(1R)-1-methoxycarbonyl-2-oxo-propyl]-2-methyl-4H-chromene-3-carboxylate
CID 118723066

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate (CID 118723065) is methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate is COC(=O)C1=C(C)Oc2ccc(Br)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC.
What is the InChIKey of methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The InChIKey is VUZFNVZEMMDNPY-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H17BrO6/c1-8(19)13(16(20)22-3)15-11-7-10(18)5-6-12(11)24-9(2)14(15)17(21)23-4/h5-7,13,15H,1-4H3/t13-,15+/m0/s1.
What are the key properties of methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate has a molecular weight of 397.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-bromo-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 118723065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).