ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate

C20H21NO5S — CID 11784021

IUPACethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@H](N=C=S)[C@H]2OCc2ccccc2)oc1C
InChIInChI=1S/C20H21NO5S/c1-3-23-20(22)15-9-17(26-13(15)2)19-18(16(11-25-19)21-12-27)24-10-14-7-5-4-6-8-14/h4-9,16,18-19H,3,10-11H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyOSVSEKRZDOFCDI-UHOSZYNNSA-N
MW387.46 g/mol
LogP3.89
Rot. Bonds7

About ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate

ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate (PubChem CID 11784021) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate
PubChem CID11784021
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@H](N=C=S)[C@H]2OCc2ccccc2)oc1C
InChIInChI=1S/C20H21NO5S/c1-3-23-20(22)15-9-17(26-13(15)2)19-18(16(11-25-19)21-12-27)24-10-14-7-5-4-6-8-14/h4-9,16,18-19H,3,10-11H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyOSVSEKRZDOFCDI-UHOSZYNNSA-N
XLogP3.89
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate (CID 11784021) is ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@H](N=C=S)[C@H]2OCc2ccccc2)oc1C.
What is the InChIKey of ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The InChIKey is OSVSEKRZDOFCDI-UHOSZYNNSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-23-20(22)15-9-17(26-13(15)2)19-18(16(11-25-19)21-12-27)24-10-14-7-5-4-6-8-14/h4-9,16,18-19H,3,10-11H2,1-2H3/t16-,18+,19-/m0/s1.
What are the key properties of ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,3R,4S)-4-isothiocyanato-3-phenylmethoxyoxolan-2-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 11784021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).