methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate

C12H14O6S — CID 102481269

IUPACmethyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cccs1
InChIInChI=1S/C12H14O6S/c1-7(13)17-10(9-5-4-6-19-9)11(12(15)16-3)18-8(2)14/h4-6,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyBYXDZQNNGYFKAY-MNOVXSKESA-N
MW286.31 g/mol
LogP1.46
Rot. Bonds5

About methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate

methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate (PubChem CID 102481269) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate
PubChem CID102481269
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Namemethyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cccs1
InChIInChI=1S/C12H14O6S/c1-7(13)17-10(9-5-4-6-19-9)11(12(15)16-3)18-8(2)14/h4-6,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyBYXDZQNNGYFKAY-MNOVXSKESA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-[hydroxy(thiophen-2-yl)methyl]oxirane-2-carboxylate
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CID 10397892
Methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate
CID 11601162
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2-Ethoxy-3-thiophen-2-ylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate (CID 102481269) is methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate is COC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cccs1.
What is the InChIKey of methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate?
The InChIKey is BYXDZQNNGYFKAY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O6S/c1-7(13)17-10(9-5-4-6-19-9)11(12(15)16-3)18-8(2)14/h4-6,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate?
methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate has a molecular weight of 286.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 102481269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).