dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C44H64O13Si — CID 10898138

IUPACdimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C(=O)CCC[C@@H](OCc1ccccc1)[C@H](C)Cc1ccccc1)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C44H64O13Si/c1-12-42(13-2)53-35(33(45)26-21-27-34(52-29-32-24-19-16-20-25-32)30(4)28-31-22-17-15-18-23-31)36(55-42)44(40(48)51-14-3,57-58(9,10)11)43(39(47)50-8)37(38(46)49-7)54-41(5,6)56-43/h15-20,22-25,30,34-37H,12-14,21,26-29H2,1-11H3/t30-,34-,35+,36-,37-,43-,44+/m1/s1
InChIKeyNDDWZPSLJVCIFK-HGVCLOIASA-N
MW829.07 g/mol
LogP6.88
Rot. Bonds21

About dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 10898138) has the molecular formula C44H64O13Si and a molecular weight of 829.07 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID10898138
Molecular FormulaC44H64O13Si
Molecular Weight829.07 g/mol
Exact Mass828.41
IUPAC Namedimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C(=O)CCC[C@@H](OCc1ccccc1)[C@H](C)Cc1ccccc1)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C44H64O13Si/c1-12-42(13-2)53-35(33(45)26-21-27-34(52-29-32-24-19-16-20-25-32)30(4)28-31-22-17-15-18-23-31)36(55-42)44(40(48)51-14-3,57-58(9,10)11)43(39(47)50-8)37(38(46)49-7)54-41(5,6)56-43/h15-20,22-25,30,34-37H,12-14,21,26-29H2,1-11H3/t30-,34-,35+,36-,37-,43-,44+/m1/s1
InChIKeyNDDWZPSLJVCIFK-HGVCLOIASA-N
XLogP6.88
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.07
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323826
4-Allyl-4-benzyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-dihydro-furan-2,3-dione
CID 386046
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 140868117
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 141504014
1-[(3S,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 173849949
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
CID 11061821
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
methyl (2R,3S)-4-[(2R,4S,5S,6S)-4,6-dimethoxy-6-(2-methyl-1-phenylmethoxypropan-2-yl)-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11490557

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 10898138) is dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C(=O)CCC[C@@H](OCc1ccccc1)[C@H](C)Cc1ccccc1)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is NDDWZPSLJVCIFK-HGVCLOIASA-N. The full InChI is InChI=1S/C44H64O13Si/c1-12-42(13-2)53-35(33(45)26-21-27-34(52-29-32-24-19-16-20-25-32)30(4)28-31-22-17-15-18-23-31)36(55-42)44(40(48)51-14-3,57-58(9,10)11)43(39(47)50-8)37(38(46)49-7)54-41(5,6)56-43/h15-20,22-25,30,34-37H,12-14,21,26-29H2,1-11H3/t30-,34-,35+,36-,37-,43-,44+/m1/s1.
What are the key properties of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 829.07 g/mol, XLogP of 6.88, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 10898138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).