methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate

C13H16O5 — CID 66288795

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-8(12(14)13(15)16-2)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyFUGMFCJYINNGDR-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate (PubChem CID 66288795) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
PubChem CID66288795
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-8(12(14)13(15)16-2)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyFUGMFCJYINNGDR-UHFFFAOYSA-N
XLogP1.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
CID 171864790
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate (CID 66288795) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate is COC(=O)C(O)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The InChIKey is FUGMFCJYINNGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(12(14)13(15)16-2)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,12,14H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate has a molecular weight of 252.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate is sourced from PubChem (CID 66288795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).