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

C52H70O9Si2 — CID 131749834

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(O)CO)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C52H70O9Si2/c1-50(2,3)49(55)56-33-32-37-30-31-42-44(57-37)48(61-63(52(7,8)9,40-26-18-12-19-27-40)41-28-20-13-21-29-41)47-46(58-42)45(43(59-47)34-36(54)35-53)60-62(51(4,5)6,38-22-14-10-15-23-38)39-24-16-11-17-25-39/h10-29,36-37,42-48,53-54H,30-35H2,1-9H3/t36?,37-,42+,43-,44+,45+,46+,47-,48+/m1/s1
InChIKeyWLBXXFXFXXLPLY-HMFDCETGSA-N
MW895.30 g/mol
LogP6.68
Rot. Bonds14

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 131749834) has the molecular formula C52H70O9Si2 and a molecular weight of 895.30 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID131749834
Molecular FormulaC52H70O9Si2
Molecular Weight895.30 g/mol
Exact Mass894.46
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(O)CO)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C52H70O9Si2/c1-50(2,3)49(55)56-33-32-37-30-31-42-44(57-37)48(61-63(52(7,8)9,40-26-18-12-19-27-40)41-28-20-13-21-29-41)47-46(58-42)45(43(59-47)34-36(54)35-53)60-62(51(4,5)6,38-22-14-10-15-23-38)39-24-16-11-17-25-39/h10-29,36-37,42-48,53-54H,30-35H2,1-9H3/t36?,37-,42+,43-,44+,45+,46+,47-,48+/m1/s1
InChIKeyWLBXXFXFXXLPLY-HMFDCETGSA-N
XLogP6.68
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.30
LogP ≤ 56.68
H-Bond Donors ≤ 52
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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 131749834) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(O)CO)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is WLBXXFXFXXLPLY-HMFDCETGSA-N. The full InChI is InChI=1S/C52H70O9Si2/c1-50(2,3)49(55)56-33-32-37-30-31-42-44(57-37)48(61-63(52(7,8)9,40-26-18-12-19-27-40)41-28-20-13-21-29-41)47-46(58-42)45(43(59-47)34-36(54)35-53)60-62(51(4,5)6,38-22-14-10-15-23-38)39-24-16-11-17-25-39/h10-29,36-37,42-48,53-54H,30-35H2,1-9H3/t36?,37-,42+,43-,44+,45+,46+,47-,48+/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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 895.30 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 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-(2,3-dihydroxypropyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 131749834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).