methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

C15H14Br2O6 — CID 124914291

IUPACmethyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C)C(=O)OC
InChIInChI=1S/C15H14Br2O6/c1-6(13(18)21-2)10-8-4-7(16)5-9(17)12(8)23-15(20)11(10)14(19)22-3/h4-6,10-11H,1-3H3/t6-,10-,11-/m1/s1
InChIKeyWTTLFVLYQYOQPQ-DIMCTHFVSA-N
MW450.08 g/mol
LogP2.81
Rot. Bonds3

About methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 124914291) has the molecular formula C15H14Br2O6 and a molecular weight of 450.08 g/mol. Its IUPAC name is methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID124914291
Molecular FormulaC15H14Br2O6
Molecular Weight450.08 g/mol
Exact Mass447.92
IUPAC Namemethyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C)C(=O)OC
InChIInChI=1S/C15H14Br2O6/c1-6(13(18)21-2)10-8-4-7(16)5-9(17)12(8)23-15(20)11(10)14(19)22-3/h4-6,10-11H,1-3H3/t6-,10-,11-/m1/s1
InChIKeyWTTLFVLYQYOQPQ-DIMCTHFVSA-N
XLogP2.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 52.81
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'}

Analyze methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 124914291) is methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is WTTLFVLYQYOQPQ-DIMCTHFVSA-N. The full InChI is InChI=1S/C15H14Br2O6/c1-6(13(18)21-2)10-8-4-7(16)5-9(17)12(8)23-15(20)11(10)14(19)22-3/h4-6,10-11H,1-3H3/t6-,10-,11-/m1/s1.
What are the key properties of methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 450.08 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-6,8-dibromo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 124914291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).