methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate

C14H16O5 — CID 162904568

IUPACmethyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1
InChIInChI=1S/C14H16O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6-7,12,16H,5H2,1-3H3/t7-,12-/m0/s1
InChIKeyZRZMKYWFNALIFZ-MADCSZMMSA-N
MW264.28 g/mol
LogP1.71
Rot. Bonds3

About methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate

methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate (PubChem CID 162904568) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate
PubChem CID162904568
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1
InChIInChI=1S/C14H16O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6-7,12,16H,5H2,1-3H3/t7-,12-/m0/s1
InChIKeyZRZMKYWFNALIFZ-MADCSZMMSA-N
XLogP1.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 10036992
2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 83891030
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
CID 115349529
2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
CID 22118720
6-methyl-2-propan-2-yl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
CID 70811025
methyl 2-(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 105494456
methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate
CID 21322002
methyl 2-(1,3-benzodioxol-2-yl)propanoate
CID 12637522
methyl 5-acetyl-2-fluoro-4-hydroxybenzoate
CID 169443654
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate (CID 162904568) is methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1.
What is the InChIKey of methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The InChIKey is ZRZMKYWFNALIFZ-MADCSZMMSA-N. The full InChI is InChI=1S/C14H16O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6-7,12,16H,5H2,1-3H3/t7-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate?
methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate has a molecular weight of 264.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 162904568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).