ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate

C12H16O6 — CID 134856562

IUPACethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2O[C@@H]2[C@H](O)CO)oc1C
InChIInChI=1S/C12H16O6/c1-3-16-12(15)7-4-9(17-6(7)2)11-10(18-11)8(14)5-13/h4,8,10-11,13-14H,3,5H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyGIZNIJPESVLYCI-FBIMIBRVSA-N
MW256.25 g/mol
LogP0.56
Rot. Bonds5

About ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate

ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate (PubChem CID 134856562) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
PubChem CID134856562
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2O[C@@H]2[C@H](O)CO)oc1C
InChIInChI=1S/C12H16O6/c1-3-16-12(15)7-4-9(17-6(7)2)11-10(18-11)8(14)5-13/h4,8,10-11,13-14H,3,5H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyGIZNIJPESVLYCI-FBIMIBRVSA-N
XLogP0.56
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate
CID 11130938
ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
CID 10943835
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
CID 129459506
ethyl 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-2-methylfuran-3-carboxylate
CID 100985601
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate
CID 11015617
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
CID 101195349
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
CID 122232658

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate (CID 134856562) is ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc([C@H]2O[C@@H]2[C@H](O)CO)oc1C.
What is the InChIKey of ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate?
The InChIKey is GIZNIJPESVLYCI-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-16-12(15)7-4-9(17-6(7)2)11-10(18-11)8(14)5-13/h4,8,10-11,13-14H,3,5H2,1-2H3/t8-,10-,11-/m1/s1.
What are the key properties of ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate?
ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 134856562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).