benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate

C26H38N2O8 — CID 157228148

IUPACbenzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
SMILESCN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(CC(=O)OCc4ccccc4)CC3)OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C26H38N2O8/c1-25(2)35-23-22(30)20(34-24(31)27(3)4)16-33-26(23,36-25)17-28-12-10-18(11-13-28)14-21(29)32-15-19-8-6-5-7-9-19/h5-9,18,20,22-23,30H,10-17H2,1-4H3/t20-,22-,23+,26+/m1/s1
InChIKeyIVBMLCGPESNZGK-XQJVOIGCSA-N
MW506.60 g/mol
LogP2.14
Rot. Bonds7

About benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate

benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate (PubChem CID 157228148) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 g/mol. Its IUPAC name is benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
PubChem CID157228148
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Namebenzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
SMILESCN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(CC(=O)OCc4ccccc4)CC3)OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C26H38N2O8/c1-25(2)35-23-22(30)20(34-24(31)27(3)4)16-33-26(23,36-25)17-28-12-10-18(11-13-28)14-21(29)32-15-19-8-6-5-7-9-19/h5-9,18,20,22-23,30H,10-17H2,1-4H3/t20-,22-,23+,26+/m1/s1
InChIKeyIVBMLCGPESNZGK-XQJVOIGCSA-N
XLogP2.14
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate 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 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate (CID 157228148) is benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate is CN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(CC(=O)OCc4ccccc4)CC3)OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is IVBMLCGPESNZGK-XQJVOIGCSA-N. The full InChI is InChI=1S/C26H38N2O8/c1-25(2)35-23-22(30)20(34-24(31)27(3)4)16-33-26(23,36-25)17-28-12-10-18(11-13-28)14-21(29)32-15-19-8-6-5-7-9-19/h5-9,18,20,22-23,30H,10-17H2,1-4H3/t20-,22-,23+,26+/m1/s1.
What are the key properties of benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 506.60 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 157228148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).