2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid

C25H38O8S — CID 171077187

IUPAC2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)O)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C25H38O8S/c1-7-31-21(26)16-34(29,30)17-23(2,3)12-9-13-25(6,22(27)28)19-11-8-10-18(14-19)20-15-32-24(4,5)33-20/h8,10-11,14,20H,7,9,12-13,15-17H2,1-6H3,(H,27,28)
InChIKeyVQCIBYIUHPXDEZ-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.03
Rot. Bonds12

About 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid

2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid (PubChem CID 171077187) has the molecular formula C25H38O8S and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
PubChem CID171077187
Molecular FormulaC25H38O8S
Molecular Weight498.64 g/mol
Exact Mass498.23
IUPAC Name2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)O)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C25H38O8S/c1-7-31-21(26)16-34(29,30)17-23(2,3)12-9-13-25(6,22(27)28)19-11-8-10-18(14-19)20-15-32-24(4,5)33-20/h8,10-11,14,20H,7,9,12-13,15-17H2,1-6H3,(H,27,28)
InChIKeyVQCIBYIUHPXDEZ-UHFFFAOYSA-N
XLogP4.03
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The IUPAC name of 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid (CID 171077187) is 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid.
What is the SMILES notation for 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The canonical SMILES for 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid is CCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)O)c1cccc(C2COC(C)(C)O2)c1.
What is the InChIKey of 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The InChIKey is VQCIBYIUHPXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O8S/c1-7-31-21(26)16-34(29,30)17-23(2,3)12-9-13-25(6,22(27)28)19-11-8-10-18(14-19)20-15-32-24(4,5)33-20/h8,10-11,14,20H,7,9,12-13,15-17H2,1-6H3,(H,27,28).
What are the key properties of 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid has a molecular weight of 498.64 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 171077187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).