benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate

C31H44O7S — CID 171076340

IUPACbenzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(C[C@@H]2COC(C)(C)O2)c1)CS(=O)(=O)CCO
InChIInChI=1S/C31H44O7S/c1-29(2,23-39(34,35)18-17-32)15-10-16-31(5,28(33)36-21-24-11-7-6-8-12-24)26-14-9-13-25(19-26)20-27-22-37-30(3,4)38-27/h6-9,11-14,19,27,32H,10,15-18,20-23H2,1-5H3/t27-,31-/m1/s1
InChIKeyOFDBLJGNTJYWFL-DLFZDVPBSA-N
MW560.75 g/mol
LogP4.99
Rot. Bonds14

About benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate

benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate (PubChem CID 171076340) has the molecular formula C31H44O7S and a molecular weight of 560.75 g/mol. Its IUPAC name is benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
PubChem CID171076340
Molecular FormulaC31H44O7S
Molecular Weight560.75 g/mol
Exact Mass560.28
IUPAC Namebenzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(C[C@@H]2COC(C)(C)O2)c1)CS(=O)(=O)CCO
InChIInChI=1S/C31H44O7S/c1-29(2,23-39(34,35)18-17-32)15-10-16-31(5,28(33)36-21-24-11-7-6-8-12-24)26-14-9-13-25(19-26)20-27-22-37-30(3,4)38-27/h6-9,11-14,19,27,32H,10,15-18,20-23H2,1-5H3/t27-,31-/m1/s1
InChIKeyOFDBLJGNTJYWFL-DLFZDVPBSA-N
XLogP4.99
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.75
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
The IUPAC name of benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate (CID 171076340) is benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate.
What is the SMILES notation for benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
The canonical SMILES for benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate is CC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(C[C@@H]2COC(C)(C)O2)c1)CS(=O)(=O)CCO.
What is the InChIKey of benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
The InChIKey is OFDBLJGNTJYWFL-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H44O7S/c1-29(2,23-39(34,35)18-17-32)15-10-16-31(5,28(33)36-21-24-11-7-6-8-12-24)26-14-9-13-25(19-26)20-27-22-37-30(3,4)38-27/h6-9,11-14,19,27,32H,10,15-18,20-23H2,1-5H3/t27-,31-/m1/s1.
What are the key properties of benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate has a molecular weight of 560.75 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171076340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).