methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate

C15H18O6 — CID 139591350

IUPACmethyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate
SMILESCOC(=O)C[C@H](C)Cc1c(OC)cc2c(c1O)COC2=O
InChIInChI=1S/C15H18O6/c1-8(5-13(16)20-3)4-10-12(19-2)6-9-11(14(10)17)7-21-15(9)18/h6,8,17H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyVDLOVMGDCHFLEM-MRVPVSSYSA-N
MW294.30 g/mol
LogP1.81
Rot. Bonds5

About methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate

methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate (PubChem CID 139591350) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate
PubChem CID139591350
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate
SMILESCOC(=O)C[C@H](C)Cc1c(OC)cc2c(c1O)COC2=O
InChIInChI=1S/C15H18O6/c1-8(5-13(16)20-3)4-10-12(19-2)6-9-11(14(10)17)7-21-15(9)18/h6,8,17H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyVDLOVMGDCHFLEM-MRVPVSSYSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate?
The IUPAC name of methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate (CID 139591350) is methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate.
What is the SMILES notation for methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate?
The canonical SMILES for methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate is COC(=O)C[C@H](C)Cc1c(OC)cc2c(c1O)COC2=O.
What is the InChIKey of methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate?
The InChIKey is VDLOVMGDCHFLEM-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18O6/c1-8(5-13(16)20-3)4-10-12(19-2)6-9-11(14(10)17)7-21-15(9)18/h6,8,17H,4-5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate?
methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate has a molecular weight of 294.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate is sourced from PubChem (CID 139591350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).