ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate

C18H20O4S — CID 134947409

IUPACethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2cccs2)O1
InChIInChI=1S/C18H20O4S/c1-2-21-17(19)15-12-18(20,13-7-4-3-5-8-13)11-14(22-15)16-9-6-10-23-16/h3-10,14-15,20H,2,11-12H2,1H3/t14-,15+,18+/m1/s1
InChIKeyLBAFJCCVIVUXTF-VKJFTORMSA-N
MW332.42 g/mol
LogP3.42
Rot. Bonds4

About ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate

ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate (PubChem CID 134947409) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate
PubChem CID134947409
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Nameethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2cccs2)O1
InChIInChI=1S/C18H20O4S/c1-2-21-17(19)15-12-18(20,13-7-4-3-5-8-13)11-14(22-15)16-9-6-10-23-16/h3-10,14-15,20H,2,11-12H2,1H3/t14-,15+,18+/m1/s1
InChIKeyLBAFJCCVIVUXTF-VKJFTORMSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl hydroxy(phenyl)2-thienylacetate
CID 12723730
Methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 139255820
4-[3-(4-Fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid
CID 54120256
3-[2-(8-Thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 57240544
(Z)-4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid
CID 68120431
(Z)-2-[(E)-5-(4-fluorophenyl)-1-(2-phenylethoxy)-1-thiophen-2-ylpent-4-en-2-yl]but-2-enedioic acid
CID 68120433
5-Ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one
CID 70193115
2-Ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid
CID 70578021
2-[4-(3,4-Dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818363
[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
CID 118973947
[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
CID 118973948
6-[3-[[5-(4-Fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid
CID 143689715

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate?
The IUPAC name of ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate (CID 134947409) is ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate is CCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2cccs2)O1.
What is the InChIKey of ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate?
The InChIKey is LBAFJCCVIVUXTF-VKJFTORMSA-N. The full InChI is InChI=1S/C18H20O4S/c1-2-21-17(19)15-12-18(20,13-7-4-3-5-8-13)11-14(22-15)16-9-6-10-23-16/h3-10,14-15,20H,2,11-12H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate?
ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate is sourced from PubChem (CID 134947409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).