(S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

HCID 53393313

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Grundinformationen

CAS: 1000414-38-9
Standard-SMILES: COC(=O)C[C@@H]1COc2cc(O)ccc21
InChIKey: RHMDISFJOKCCAQ-SSDOTTSWSA-N
Summenformel: C11H12O4
Durchschnittliche Molmasse: 208,21 g/mol
Monoisotopische Masse: 208,07355886

Namen und Bezeichner

Bevorzugter Name: (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate
IUPAC: methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
Englischer Name: (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate
Summenformel: C11H12O4
Molmasse: 208.21

Namen und Synonyme

1000414-38-9(S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetatemethyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetateMFCD20488619(S)-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester3-Benzofuranacetic acid, 2,3-dihydro-6-hydroxy-, methyl ester, (3S)-methyl [(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetateMethyl 2-[(3S)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]acetatemethyl((3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetatemethyl[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetateRHMDISFJOKCCAQ-SSDOTTSWSA-Norb3143642

Weitere Namen anzeigen

Methyl (S)-6-Hydroxy-2,3-dihydrobenzofuran-3-acetateMethyl (3S)-2,3-dihydro-6-hydroxy-3-benzofuranacetate(S)-Methyl 6-Hydroxy-2,3-dihydrobenzofuran-3-ylacetateS)-Methyl 2-(hydroxy-2,3-dihydrobenzofuran-3-yl)acetate(S)-Methyl 6-Hydroxy-2,3-dihydrobenzofuran-3-ylacetate,99%e.e.(3S)-2,3-Dihydro-6-hydroxy-3-benzofuranacetic acid methyl ester

SCHEMBL9275740DTXSID00693855methyl (S)-2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetateCS-M1217TYD-02980AKOS015904374AS-39248SY021378

Datenbank-Bezeichner

CAS: 1000414-38-9
PubChem CID: 53393313
DTXSID: DTXSID00693855
Nikkaji: J2.943.275I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Siedepunkt: 326.5 · 326.5±42.0 °C(Predicted)
Dichte: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.77 · 9.77±0.40(Predicted)
InChI: InChI=1S/C11H12O4/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h2-3,5,7,12H,4,6H2,1H3/t7-/m1/s1
InChIKey: RHMDISFJOKCCAQ-SSDOTTSWSA-N
SMILES: O1C2=CC(O)=CC=C2[C@H](CC(OC)=O)C1