methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate

C12H12O4 — CID 162410410

IUPACmethyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc([C@@H]2C=CCO2)ccc1O
InChIInChI=1S/C12H12O4/c1-15-12(14)9-7-8(4-5-10(9)13)11-3-2-6-16-11/h2-5,7,11,13H,6H2,1H3/t11-/m0/s1
InChIKeyJSMXVDGEVJEJBZ-NSHDSACASA-N
MW220.22 g/mol
LogP1.81
Rot. Bonds2

About methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate

methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate (PubChem CID 162410410) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate
PubChem CID162410410
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc([C@@H]2C=CCO2)ccc1O
InChIInChI=1S/C12H12O4/c1-15-12(14)9-7-8(4-5-10(9)13)11-3-2-6-16-11/h2-5,7,11,13H,6H2,1H3/t11-/m0/s1
InChIKeyJSMXVDGEVJEJBZ-NSHDSACASA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate (CID 162410410) is methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate is COC(=O)c1cc([C@@H]2C=CCO2)ccc1O.
What is the InChIKey of methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate?
The InChIKey is JSMXVDGEVJEJBZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H12O4/c1-15-12(14)9-7-8(4-5-10(9)13)11-3-2-6-16-11/h2-5,7,11,13H,6H2,1H3/t11-/m0/s1.
What are the key properties of methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate?
methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate has a molecular weight of 220.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 162410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).