methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C12H13BrO5 — CID 126682973

IUPACmethyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)O[C@@](C)(CO)O2
InChIInChI=1S/C12H13BrO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3/t12-/m1/s1
InChIKeyOQMFSMYVWRXMOI-GFCCVEGCSA-N
MW317.14 g/mol
LogP2.02
Rot. Bonds2

About methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 126682973) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID126682973
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Namemethyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)O[C@@](C)(CO)O2
InChIInChI=1S/C12H13BrO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3/t12-/m1/s1
InChIKeyOQMFSMYVWRXMOI-GFCCVEGCSA-N
XLogP2.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682972
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
CID 156537382
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 126682973) is methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)O[C@@](C)(CO)O2.
What is the InChIKey of methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is OQMFSMYVWRXMOI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 317.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126682973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).