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

C30H42O7S — CID 171076152

IUPACbenzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc([C@@H]2COC(C)(C)O2)c1)CS(=O)(=O)CCO
InChIInChI=1S/C30H42O7S/c1-28(2,22-38(33,34)18-17-31)15-10-16-30(5,27(32)35-20-23-11-7-6-8-12-23)25-14-9-13-24(19-25)26-21-36-29(3,4)37-26/h6-9,11-14,19,26,31H,10,15-18,20-22H2,1-5H3/t26-,30+/m0/s1
InChIKeyQMKYWFFHVQRYSL-FREGXXQWSA-N
MW546.73 g/mol
LogP5.12
Rot. Bonds13

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

benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate (PubChem CID 171076152) has the molecular formula C30H42O7S and a molecular weight of 546.73 g/mol. Its IUPAC name is benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
PubChem CID171076152
Molecular FormulaC30H42O7S
Molecular Weight546.73 g/mol
Exact Mass546.27
IUPAC Namebenzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc([C@@H]2COC(C)(C)O2)c1)CS(=O)(=O)CCO
InChIInChI=1S/C30H42O7S/c1-28(2,22-38(33,34)18-17-31)15-10-16-30(5,27(32)35-20-23-11-7-6-8-12-23)25-14-9-13-24(19-25)26-21-36-29(3,4)37-26/h6-9,11-14,19,26,31H,10,15-18,20-22H2,1-5H3/t26-,30+/m0/s1
InChIKeyQMKYWFFHVQRYSL-FREGXXQWSA-N
XLogP5.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]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]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate (CID 171076152) is benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]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]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]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate is CC(C)(CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc([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]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
The InChIKey is QMKYWFFHVQRYSL-FREGXXQWSA-N. The full InChI is InChI=1S/C30H42O7S/c1-28(2,22-38(33,34)18-17-31)15-10-16-30(5,27(32)35-20-23-11-7-6-8-12-23)25-14-9-13-24(19-25)26-21-36-29(3,4)37-26/h6-9,11-14,19,26,31H,10,15-18,20-22H2,1-5H3/t26-,30+/m0/s1.
What are the key properties of benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate?
benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate has a molecular weight of 546.73 g/mol, XLogP of 5.12, 13 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]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171076152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).