(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

C12H13O4- — CID 7874317

IUPAC(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOc1cc2c(cc1C(=O)[O-])O[C@@H](C)C2
InChIInChI=1S/C12H14O4/c1-3-15-11-5-8-4-7(2)16-10(8)6-9(11)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1/t7-/m0/s1
InChIKeyODSXOISFTLLYEQ-ZETCQYMHSA-M
MW221.23 g/mol
LogP0.77
Rot. Bonds3

About (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 7874317) has the molecular formula C12H13O4- and a molecular weight of 221.23 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID7874317
Molecular FormulaC12H13O4-
Molecular Weight221.23 g/mol
Exact Mass221.08
IUPAC Name(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOc1cc2c(cc1C(=O)[O-])O[C@@H](C)C2
InChIInChI=1S/C12H14O4/c1-3-15-11-5-8-4-7(2)16-10(8)6-9(11)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1/t7-/m0/s1
InChIKeyODSXOISFTLLYEQ-ZETCQYMHSA-M
XLogP0.77
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
cis-(1R,2S)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]cyclopropane-1-carboxylic acid
CID 51888079
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (CID 7874317) is (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is CCOc1cc2c(cc1C(=O)[O-])O[C@@H](C)C2.
What is the InChIKey of (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is ODSXOISFTLLYEQ-ZETCQYMHSA-M. The full InChI is InChI=1S/C12H14O4/c1-3-15-11-5-8-4-7(2)16-10(8)6-9(11)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1/t7-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 7874317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).