dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate

C22H26O5S — CID 102135824

IUPACdimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate
SMILESCOC(=O)CC(C[C@H]1C[C@@H](c2ccccc2)C[C@H](c2cccs2)O1)C(=O)OC
InChIInChI=1S/C22H26O5S/c1-25-21(23)14-17(22(24)26-2)12-18-11-16(15-7-4-3-5-8-15)13-19(27-18)20-9-6-10-28-20/h3-10,16-19H,11-14H2,1-2H3/t16-,17?,18-,19-/m1/s1
InChIKeyKDSTWMZVQXHLMC-CEBOQPEMSA-N
MW402.51 g/mol
LogP4.49
Rot. Bonds7

About dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate

dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate (PubChem CID 102135824) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate
PubChem CID102135824
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namedimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate
SMILESCOC(=O)CC(C[C@H]1C[C@@H](c2ccccc2)C[C@H](c2cccs2)O1)C(=O)OC
InChIInChI=1S/C22H26O5S/c1-25-21(23)14-17(22(24)26-2)12-18-11-16(15-7-4-3-5-8-15)13-19(27-18)20-9-6-10-28-20/h3-10,16-19H,11-14H2,1-2H3/t16-,17?,18-,19-/m1/s1
InChIKeyKDSTWMZVQXHLMC-CEBOQPEMSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate?
The IUPAC name of dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate (CID 102135824) is dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate.
What is the SMILES notation for dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate?
The canonical SMILES for dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate is COC(=O)CC(C[C@H]1C[C@@H](c2ccccc2)C[C@H](c2cccs2)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate?
The InChIKey is KDSTWMZVQXHLMC-CEBOQPEMSA-N. The full InChI is InChI=1S/C22H26O5S/c1-25-21(23)14-17(22(24)26-2)12-18-11-16(15-7-4-3-5-8-15)13-19(27-18)20-9-6-10-28-20/h3-10,16-19H,11-14H2,1-2H3/t16-,17?,18-,19-/m1/s1.
What are the key properties of dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate?
dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate has a molecular weight of 402.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate is sourced from PubChem (CID 102135824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).