methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate

C12H14O5 — CID 97168065

IUPACmethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc2c1OCCO2
InChIInChI=1S/C12H14O5/c1-15-11(14)7-9(13)8-3-2-4-10-12(8)17-6-5-16-10/h2-4,9,13H,5-7H2,1H3/t9-/m1/s1
InChIKeyPNUUSVJNRVEXIM-SECBINFHSA-N
MW238.24 g/mol
LogP1.05
Rot. Bonds3

About methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate (PubChem CID 97168065) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
PubChem CID97168065
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc2c1OCCO2
InChIInChI=1S/C12H14O5/c1-15-11(14)7-9(13)8-3-2-4-10-12(8)17-6-5-16-10/h2-4,9,13H,5-7H2,1H3/t9-/m1/s1
InChIKeyPNUUSVJNRVEXIM-SECBINFHSA-N
XLogP1.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028378
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 105087755
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol
CID 105104728
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylidenepentyl]hydrazine
CID 105320330
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate (CID 97168065) is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate is COC(=O)C[C@@H](O)c1cccc2c1OCCO2.
What is the InChIKey of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate?
The InChIKey is PNUUSVJNRVEXIM-SECBINFHSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(14)7-9(13)8-3-2-4-10-12(8)17-6-5-16-10/h2-4,9,13H,5-7H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate?
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate has a molecular weight of 238.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate is sourced from PubChem (CID 97168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).