ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate

C12H14O4 — CID 15643807

IUPACethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2ccccc2[C@@]1(C)O
InChIInChI=1S/C12H14O4/c1-3-15-11(13)10-12(2,14)8-6-4-5-7-9(8)16-10/h4-7,10,14H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyHXBNOJKCKHFYNS-ZYHUDNBSSA-N
MW222.24 g/mol
LogP1.22
Rot. Bonds2

About ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate

ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate (PubChem CID 15643807) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
PubChem CID15643807
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2ccccc2[C@@]1(C)O
InChIInChI=1S/C12H14O4/c1-3-15-11(13)10-12(2,14)8-6-4-5-7-9(8)16-10/h4-7,10,14H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyHXBNOJKCKHFYNS-ZYHUDNBSSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylate
CID 71193421
ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
CID 81136584
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate
CID 23126612
ethyl (1S,1aS,6bR)-6b-methyl-1a-phenyl-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 10891723
ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate
CID 102044493
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
ethyl (1'R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 153078138
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
ethyl 3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 138630636

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate (CID 15643807) is ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate is CCOC(=O)[C@H]1Oc2ccccc2[C@@]1(C)O.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate?
The InChIKey is HXBNOJKCKHFYNS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(13)10-12(2,14)8-6-4-5-7-9(8)16-10/h4-7,10,14H,3H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate?
ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 15643807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).