dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate

C16H22O6S — CID 12987269

IUPACdimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](O[C@@H]1CCC[C@H](C)O1)c1cccs1
InChIInChI=1S/C16H22O6S/c1-10-6-4-8-12(21-10)22-14(11-7-5-9-23-11)13(15(17)19-2)16(18)20-3/h5,7,9-10,12-14H,4,6,8H2,1-3H3/t10-,12+,14+/m0/s1
InChIKeyKIMQSRSWWUSGBI-ZKYQVNSYSA-N
MW342.41 g/mol
LogP2.68
Rot. Bonds6

About dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate

dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate (PubChem CID 12987269) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate
PubChem CID12987269
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Namedimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](O[C@@H]1CCC[C@H](C)O1)c1cccs1
InChIInChI=1S/C16H22O6S/c1-10-6-4-8-12(21-10)22-14(11-7-5-9-23-11)13(15(17)19-2)16(18)20-3/h5,7,9-10,12-14H,4,6,8H2,1-3H3/t10-,12+,14+/m0/s1
InChIKeyKIMQSRSWWUSGBI-ZKYQVNSYSA-N
XLogP2.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate with MolForge

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Related Compounds

(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane
CID 134999487
methyl 2-cyclohexyl-2-thiophen-2-ylacetate
CID 6453195
methyl 2-thiophen-2-ylpropanoate
CID 12819459
cyclobutyl 2-amino-2-thiophen-2-ylacetate
CID 115285077
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
CID 113369221
3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 81330248
methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
CID 146162095
methanol;2-methoxy-6-methyloxane
CID 143625427
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
1-methyl-3-[(2R)-oxan-2-yl]oxy-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 99718585

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate (CID 12987269) is dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](O[C@@H]1CCC[C@H](C)O1)c1cccs1.
What is the InChIKey of dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate?
The InChIKey is KIMQSRSWWUSGBI-ZKYQVNSYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-10-6-4-8-12(21-10)22-14(11-7-5-9-23-11)13(15(17)19-2)16(18)20-3/h5,7,9-10,12-14H,4,6,8H2,1-3H3/t10-,12+,14+/m0/s1.
What are the key properties of dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate?
dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate has a molecular weight of 342.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate is sourced from PubChem (CID 12987269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).