ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

C12H13BrO6 — CID 171867408

IUPACethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H13BrO6/c1-2-17-12(16)11(15)10(14)6-3-8-9(4-7(6)13)19-5-18-8/h3-4,10-11,14-15H,2,5H2,1H3
InChIKeyLHDYRUFWMFEVRC-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (PubChem CID 171867408) has the molecular formula C12H13BrO6 and a molecular weight of 333.13 g/mol. Its IUPAC name is ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
PubChem CID171867408
Molecular FormulaC12H13BrO6
Molecular Weight333.13 g/mol
Exact Mass331.99
IUPAC Nameethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H13BrO6/c1-2-17-12(16)11(15)10(14)6-3-8-9(4-7(6)13)19-5-18-8/h3-4,10-11,14-15H,2,5H2,1H3
InChIKeyLHDYRUFWMFEVRC-UHFFFAOYSA-N
XLogP1.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (CID 171867408) is ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The InChIKey is LHDYRUFWMFEVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO6/c1-2-17-12(16)11(15)10(14)6-3-8-9(4-7(6)13)19-5-18-8/h3-4,10-11,14-15H,2,5H2,1H3.
What are the key properties of ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate has a molecular weight of 333.13 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).