ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate

C11H18O7S — CID 59227131

IUPACethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)OS(=O)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O7S/c1-5-14-9(12)11(4)8(17-19(13)18-11)7-6-15-10(2,3)16-7/h7-8H,5-6H2,1-4H3/t7-,8-,11+,19?/m1/s1
InChIKeyDGQQJVUBJZKBEW-XTSHLCEJSA-N
MW294.33 g/mol
LogP0.45
Rot. Bonds3

About ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate

ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 59227131) has the molecular formula C11H18O7S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID59227131
Molecular FormulaC11H18O7S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Nameethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)OS(=O)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O7S/c1-5-14-9(12)11(4)8(17-19(13)18-11)7-6-15-10(2,3)16-7/h7-8H,5-6H2,1-4H3/t7-,8-,11+,19?/m1/s1
InChIKeyDGQQJVUBJZKBEW-XTSHLCEJSA-N
XLogP0.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate (CID 59227131) is ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate is CCOC(=O)[C@@]1(C)OS(=O)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is DGQQJVUBJZKBEW-XTSHLCEJSA-N. The full InChI is InChI=1S/C11H18O7S/c1-5-14-9(12)11(4)8(17-19(13)18-11)7-6-15-10(2,3)16-7/h7-8H,5-6H2,1-4H3/t7-,8-,11+,19?/m1/s1.
What are the key properties of ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 59227131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).