ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate

C12H13BrO4 — CID 125481091

IUPACethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)COCc2cc(Br)ccc21
InChIInChI=1S/C12H13BrO4/c1-2-17-11(14)12(15)7-16-6-8-5-9(13)3-4-10(8)12/h3-5,15H,2,6-7H2,1H3/t12-/m0/s1
InChIKeyWXKPTQDXTBFFDK-LBPRGKRZSA-N
MW301.14 g/mol
LogP1.73
Rot. Bonds2

About ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate

ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate (PubChem CID 125481091) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
PubChem CID125481091
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)COCc2cc(Br)ccc21
InChIInChI=1S/C12H13BrO4/c1-2-17-11(14)12(15)7-16-6-8-5-9(13)3-4-10(8)12/h3-5,15H,2,6-7H2,1H3/t12-/m0/s1
InChIKeyWXKPTQDXTBFFDK-LBPRGKRZSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-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

ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
CID 122623762
ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate
CID 125481759
ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
CID 132524633
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
CID 59778158
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630637
ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86335904
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
CID 156819000

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate?
The IUPAC name of ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate (CID 125481091) is ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate.
What is the SMILES notation for ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate?
The canonical SMILES for ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate is CCOC(=O)[C@]1(O)COCc2cc(Br)ccc21.
What is the InChIKey of ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate?
The InChIKey is WXKPTQDXTBFFDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-17-11(14)12(15)7-16-6-8-5-9(13)3-4-10(8)12/h3-5,15H,2,6-7H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate?
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate is sourced from PubChem (CID 125481091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).