ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate

C25H27NO8S — CID 146282756

IUPACethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate
SMILESC#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(Cc1ccccc1)(C(=O)OCC)c1cscn1
InChIInChI=1S/C25H27NO8S/c1-5-24(34-18(4)28)21(31-13-22(24)33-17(3)27)14-32-25(23(29)30-6-2,20-15-35-16-26-20)12-19-10-8-7-9-11-19/h1,7-11,15-16,21-22H,6,12-14H2,2-4H3/t21-,22+,24-,25?/m1/s1
InChIKeyALACTKUEVWPADX-LIAIWUSBSA-N
MW501.56 g/mol
LogP2.43
Rot. Bonds10

About ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate

ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate (PubChem CID 146282756) has the molecular formula C25H27NO8S and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate
PubChem CID146282756
Molecular FormulaC25H27NO8S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Nameethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate
SMILESC#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(Cc1ccccc1)(C(=O)OCC)c1cscn1
InChIInChI=1S/C25H27NO8S/c1-5-24(34-18(4)28)21(31-13-22(24)33-17(3)27)14-32-25(23(29)30-6-2,20-15-35-16-26-20)12-19-10-8-7-9-11-19/h1,7-11,15-16,21-22H,6,12-14H2,2-4H3/t21-,22+,24-,25?/m1/s1
InChIKeyALACTKUEVWPADX-LIAIWUSBSA-N
XLogP2.43
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
CID 146282564
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276818
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276659
ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate
CID 153379371
methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
CID 146276688
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate
CID 151512036
diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate
CID 146276707
diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate
CID 146276868
benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate
CID 167247787
ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 160824899
diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
CID 146282741
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate
CID 159413849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate (CID 146282756) is ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate is C#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(Cc1ccccc1)(C(=O)OCC)c1cscn1.
What is the InChIKey of ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate?
The InChIKey is ALACTKUEVWPADX-LIAIWUSBSA-N. The full InChI is InChI=1S/C25H27NO8S/c1-5-24(34-18(4)28)21(31-13-22(24)33-17(3)27)14-32-25(23(29)30-6-2,20-15-35-16-26-20)12-19-10-8-7-9-11-19/h1,7-11,15-16,21-22H,6,12-14H2,2-4H3/t21-,22+,24-,25?/m1/s1.
What are the key properties of ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate?
ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate has a molecular weight of 501.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 146282756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).