methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate

C17H14O5 — CID 121301339

IUPACmethyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C17H14O5/c1-21-17(20)11-4-2-10(3-5-11)15-9-14(19)13-7-6-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3/t15-/m1/s1
InChIKeyZDHURFIRWSMPQH-OAHLLOKOSA-N
MW298.29 g/mol
LogP2.89
Rot. Bonds2

About methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate

methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate (PubChem CID 121301339) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
PubChem CID121301339
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namemethyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C17H14O5/c1-21-17(20)11-4-2-10(3-5-11)15-9-14(19)13-7-6-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3/t15-/m1/s1
InChIKeyZDHURFIRWSMPQH-OAHLLOKOSA-N
XLogP2.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate (CID 121301339) is methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)c3ccc(O)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate?
The InChIKey is ZDHURFIRWSMPQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-17(20)11-4-2-10(3-5-11)15-9-14(19)13-7-6-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate?
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate is sourced from PubChem (CID 121301339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).