2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C55H74O9Si2 — CID 140738636

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C55H74O9Si2/c1-52(2,3)51(56)57-35-34-38-32-33-44-46(59-38)50(64-66(54(7,8)9,42-28-20-14-21-29-42)43-30-22-15-23-31-43)49-48(60-44)47(45(61-49)36-39-37-58-55(10,11)62-39)63-65(53(4,5)6,40-24-16-12-17-25-40)41-26-18-13-19-27-41/h12-31,38-39,44-50H,32-37H2,1-11H3/t38-,39?,44+,45-,46+,47+,48+,49-,50+/m1/s1
InChIKeyAAUPPPSWDNWMHZ-ZVFJFASDSA-N
MW935.36 g/mol
LogP8.48
Rot. Bonds13

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 140738636) has the molecular formula C55H74O9Si2 and a molecular weight of 935.36 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID140738636
Molecular FormulaC55H74O9Si2
Molecular Weight935.36 g/mol
Exact Mass934.49
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C55H74O9Si2/c1-52(2,3)51(56)57-35-34-38-32-33-44-46(59-38)50(64-66(54(7,8)9,42-28-20-14-21-29-42)43-30-22-15-23-31-43)49-48(60-44)47(45(61-49)36-39-37-58-55(10,11)62-39)63-65(53(4,5)6,40-24-16-12-17-25-40)41-26-18-13-19-27-41/h12-31,38-39,44-50H,32-37H2,1-11H3/t38-,39?,44+,45-,46+,47+,48+,49-,50+/m1/s1
InChIKeyAAUPPPSWDNWMHZ-ZVFJFASDSA-N
XLogP8.48
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.36
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-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,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 140738636) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-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,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-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,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is AAUPPPSWDNWMHZ-ZVFJFASDSA-N. The full InChI is InChI=1S/C55H74O9Si2/c1-52(2,3)51(56)57-35-34-38-32-33-44-46(59-38)50(64-66(54(7,8)9,42-28-20-14-21-29-42)43-30-22-15-23-31-43)49-48(60-44)47(45(61-49)36-39-37-58-55(10,11)62-39)63-65(53(4,5)6,40-24-16-12-17-25-40)41-26-18-13-19-27-41/h12-31,38-39,44-50H,32-37H2,1-11H3/t38-,39?,44+,45-,46+,47+,48+,49-,50+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 935.36 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140738636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).