ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C12H15ClO4S — CID 122644435

IUPACethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C12H15ClO4S/c1-4-15-11(14)10-9(16-12(2,3)17-10)7-5-6-8(13)18-7/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1
InChIKeyKXUQQTFQNBLWAS-VHSXEESVSA-N
MW290.77 g/mol
LogP3.16
Rot. Bonds3

About ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 122644435) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID122644435
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Nameethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C12H15ClO4S/c1-4-15-11(14)10-9(16-12(2,3)17-10)7-5-6-8(13)18-7/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1
InChIKeyKXUQQTFQNBLWAS-VHSXEESVSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 122644435) is ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1ccc(Cl)s1.
What is the InChIKey of ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is KXUQQTFQNBLWAS-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-4-15-11(14)10-9(16-12(2,3)17-10)7-5-6-8(13)18-7/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 290.77 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 122644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).