methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

C12H14O3 — CID 95905951

IUPACmethyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2c1O[C@H](C)[C@H]2C
InChIInChI=1S/C12H14O3/c1-7-8(2)15-11-9(7)5-4-6-10(11)12(13)14-3/h4-8H,1-3H3/t7-,8-/m1/s1
InChIKeyJSLIOTYZZRXGLQ-HTQZYQBOSA-N
MW206.24 g/mol
LogP2.36
Rot. Bonds1

About methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 95905951) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID95905951
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2c1O[C@H](C)[C@H]2C
InChIInChI=1S/C12H14O3/c1-7-8(2)15-11-9(7)5-4-6-10(11)12(13)14-3/h4-8H,1-3H3/t7-,8-/m1/s1
InChIKeyJSLIOTYZZRXGLQ-HTQZYQBOSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
(2R,3S)-N-(cyclohexylmethyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 30824030
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 43500722
N-(3-hydroxy-4-methoxybutyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 103877084
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42896115
(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 51672674
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42921134
2,3-dimethyl-N-(2-phenylpropyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097983
(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834347
N-(4-hydroxypentyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 107300275
N-[1-(hydroxymethyl)cyclopentyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 62517882
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (CID 95905951) is methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is COC(=O)c1cccc2c1O[C@H](C)[C@H]2C.
What is the InChIKey of methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is JSLIOTYZZRXGLQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-8(2)15-11-9(7)5-4-6-10(11)12(13)14-3/h4-8H,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 95905951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).