dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C12H18O8 — CID 70140169

IUPACdimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C12H18O8/c1-11(2)19-8(9(14)17-4)12(20-11,10(15)18-5)6-7(13)16-3/h8H,6H2,1-5H3/t8-,12-/m0/s1
InChIKeyCBARXKUVUYRJKP-UFBFGSQYSA-N
MW290.27 g/mol
LogP-0.21
Rot. Bonds4

About dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 70140169) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID70140169
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namedimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C12H18O8/c1-11(2)19-8(9(14)17-4)12(20-11,10(15)18-5)6-7(13)16-3/h8H,6H2,1-5H3/t8-,12-/m0/s1
InChIKeyCBARXKUVUYRJKP-UFBFGSQYSA-N
XLogP-0.21
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 70140169) is dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is COC(=O)C[C@]1(C(=O)OC)OC(C)(C)O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is CBARXKUVUYRJKP-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H18O8/c1-11(2)19-8(9(14)17-4)12(20-11,10(15)18-5)6-7(13)16-3/h8H,6H2,1-5H3/t8-,12-/m0/s1.
What are the key properties of dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 290.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 70140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).