2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C30H54O10Si — CID 178184625

IUPAC2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C30H54O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-27,31H,11-16H2,1-10H3/t19-,20-,21+,22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyZXAAUEDERDJZOJ-RNDREUIMSA-N
MW602.84 g/mol
LogP4.24
Rot. Bonds10

About 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 178184625) has the molecular formula C30H54O10Si and a molecular weight of 602.84 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID178184625
Molecular FormulaC30H54O10Si
Molecular Weight602.84 g/mol
Exact Mass602.35
IUPAC Name2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C30H54O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-27,31H,11-16H2,1-10H3/t19-,20-,21+,22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyZXAAUEDERDJZOJ-RNDREUIMSA-N
XLogP4.24
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate 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

2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 122545166
2-[(3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-4-[fluoro-di(propan-2-yl)silyl]oxy-5-propyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173579825
2-[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-4-[fluoro-di(propan-2-yl)silyl]oxy-5-propyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173579827
CID 178184622
CID 178184622
2-((2R,3S,3aS,4aS,7R,8aR,9S,9aS)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-3,9-dihydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 118050257
2-[(3S,5R,9R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 118056739
2-[(3S,8S,9R)-8-acetyloxy-5-[(2R)-2,3-diacetyloxypropyl]-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 118056781
3-((2R,3S,3aS,7R,8aR,9S,9aR)-9-acetoxy-3-hydroxy-4a-methoxy-7-(2-(pivaloyloxy)ethyl)decahydrofuro[3,2-b]pyrano[2,3-e]pyran-2-yl)propane-1,2-diyl diacetate
CID 122514729
2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 122545161
2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 122545162
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate
CID 122546425
2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 122546426

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 178184625) is 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is ZXAAUEDERDJZOJ-RNDREUIMSA-N. The full InChI is InChI=1S/C30H54O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-27,31H,11-16H2,1-10H3/t19-,20-,21+,22-,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 602.84 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).