ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate

C12H16O6Se — CID 10711820

IUPACethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate
SMILESCCOC(=O)c1cc[se]c1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O6Se/c1-2-17-12(16)6-3-4-19-11(6)10-9(15)8(14)7(5-13)18-10/h3-4,7-10,13-15H,2,5H2,1H3/t7-,8+,9+,10+/m1/s1
InChIKeyYDGXYXJYZFJBSW-KATARQTJSA-N
MW335.21 g/mol
LogP-0.93
Rot. Bonds4

About ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate

ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate (PubChem CID 10711820) has the molecular formula C12H16O6Se and a molecular weight of 335.21 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate
PubChem CID10711820
Molecular FormulaC12H16O6Se
Molecular Weight335.21 g/mol
Exact Mass336.01
IUPAC Nameethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate
SMILESCCOC(=O)c1cc[se]c1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O6Se/c1-2-17-12(16)6-3-4-19-11(6)10-9(15)8(14)7(5-13)18-10/h3-4,7-10,13-15H,2,5H2,1H3/t7-,8+,9+,10+/m1/s1
InChIKeyYDGXYXJYZFJBSW-KATARQTJSA-N
XLogP-0.93
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate
CID 102427727
ethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 102427718
ethyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 71765492
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10927672
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
ethyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidine-5-carboxylate
CID 161434445
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate
CID 46878899
ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate
CID 102475621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate (CID 10711820) is ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate is CCOC(=O)c1cc[se]c1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate?
The InChIKey is YDGXYXJYZFJBSW-KATARQTJSA-N. The full InChI is InChI=1S/C12H16O6Se/c1-2-17-12(16)6-3-4-19-11(6)10-9(15)8(14)7(5-13)18-10/h3-4,7-10,13-15H,2,5H2,1H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate?
ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate has a molecular weight of 335.21 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate is sourced from PubChem (CID 10711820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).