ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C18H20O7S — CID 8736144

IUPACethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20O7S/c1-2-23-18(20)17-14(13-5-3-4-6-15(13)25-17)10-24-16(19)9-12-7-8-26(21,22)11-12/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyZPHLRQFDCYAYDU-GFCCVEGCSA-N
MW380.42 g/mol
LogP2.48
Rot. Bonds6

About ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8736144) has the molecular formula C18H20O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8736144
Molecular FormulaC18H20O7S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Nameethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20O7S/c1-2-23-18(20)17-14(13-5-3-4-6-15(13)25-17)10-24-16(19)9-12-7-8-26(21,22)11-12/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyZPHLRQFDCYAYDU-GFCCVEGCSA-N
XLogP2.48
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8736514
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 60732674
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 30123421
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 34774469

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8736144) is ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is ZPHLRQFDCYAYDU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20O7S/c1-2-23-18(20)17-14(13-5-3-4-6-15(13)25-17)10-24-16(19)9-12-7-8-26(21,22)11-12/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8736144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).