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

C32H44O8S — CID 171077591

IUPACbenzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)OCc1ccccc1)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C32H44O8S/c1-7-37-28(33)22-41(35,36)23-30(2,3)17-12-18-32(6,29(34)38-20-24-13-9-8-10-14-24)26-16-11-15-25(19-26)27-21-39-31(4,5)40-27/h8-11,13-16,19,27H,7,12,17-18,20-23H2,1-6H3
InChIKeyUFWYOVWBVBOAEW-UHFFFAOYSA-N
MW588.76 g/mol
LogP5.69
Rot. Bonds14

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

benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate (PubChem CID 171077591) has the molecular formula C32H44O8S and a molecular weight of 588.76 g/mol. Its IUPAC name is benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Namebenzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate
PubChem CID171077591
Molecular FormulaC32H44O8S
Molecular Weight588.76 g/mol
Exact Mass588.28
IUPAC Namebenzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)OCc1ccccc1)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C32H44O8S/c1-7-37-28(33)22-41(35,36)23-30(2,3)17-12-18-32(6,29(34)38-20-24-13-9-8-10-14-24)26-16-11-15-25(19-26)27-21-39-31(4,5)40-27/h8-11,13-16,19,27H,7,12,17-18,20-23H2,1-6H3
InChIKeyUFWYOVWBVBOAEW-UHFFFAOYSA-N
XLogP5.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate?
The IUPAC name of benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate (CID 171077591) is benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate.
What is the SMILES notation for benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate?
The canonical SMILES for benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate is CCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)OCc1ccccc1)c1cccc(C2COC(C)(C)O2)c1.
What is the InChIKey of benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate?
The InChIKey is UFWYOVWBVBOAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O8S/c1-7-37-28(33)22-41(35,36)23-30(2,3)17-12-18-32(6,29(34)38-20-24-13-9-8-10-14-24)26-16-11-15-25(19-26)27-21-39-31(4,5)40-27/h8-11,13-16,19,27H,7,12,17-18,20-23H2,1-6H3.
What are the key properties of benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate?
benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate has a molecular weight of 588.76 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).