ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C16H17FO5 — CID 118181535

IUPACethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1C2Oc3c(F)ccc(COC[C@H]4CO4)c3C21
InChIInChI=1S/C16H17FO5/c1-2-20-16(18)13-12-11-8(5-19-6-9-7-21-9)3-4-10(17)14(11)22-15(12)13/h3-4,9,12-13,15H,2,5-7H2,1H3/t9-,12?,13?,15?/m0/s1
InChIKeyOBMYOAVUCHHNAO-QFVOAYERSA-N
MW308.31 g/mol
LogP1.78
Rot. Bonds6

About ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 118181535) has the molecular formula C16H17FO5 and a molecular weight of 308.31 g/mol. Its IUPAC name is ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID118181535
Molecular FormulaC16H17FO5
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Nameethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1C2Oc3c(F)ccc(COC[C@H]4CO4)c3C21
InChIInChI=1S/C16H17FO5/c1-2-20-16(18)13-12-11-8(5-19-6-9-7-21-9)3-4-10(17)14(11)22-15(12)13/h3-4,9,12-13,15H,2,5-7H2,1H3/t9-,12?,13?,15?/m0/s1
InChIKeyOBMYOAVUCHHNAO-QFVOAYERSA-N
XLogP1.78
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140749149
ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140749104
ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67174290
ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 118190811
ethyl 6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 123839895
(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
CID 97180097
(2R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]oxirane
CID 97180096
ethyl 6-(1-hydroxyethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 123797622
2-[[2,4,5-tris(oxiran-2-ylmethoxymethyl)phenyl]methoxymethyl]oxirane
CID 139993716
ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate
CID 118181570
ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
CID 58572374
5-[[(2S)-oxiran-2-yl]methoxymethyl]-2-[[(2R)-oxiran-2-yl]methoxymethyl]furan
CID 134445113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 118181535) is ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)C1C2Oc3c(F)ccc(COC[C@H]4CO4)c3C21.
What is the InChIKey of ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is OBMYOAVUCHHNAO-QFVOAYERSA-N. The full InChI is InChI=1S/C16H17FO5/c1-2-20-16(18)13-12-11-8(5-19-6-9-7-21-9)3-4-10(17)14(11)22-15(12)13/h3-4,9,12-13,15H,2,5-7H2,1H3/t9-,12?,13?,15?/m0/s1.
What are the key properties of ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-6-[[(2R)-oxiran-2-yl]methoxymethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 118181535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).