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

C59H84O8Si3 — CID 140830855

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CCOC(=O)C(C)(C)C)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C59H84O8Si3/c1-14-43(65-68(15-2,16-3)17-4)42-50-52(66-69(58(8,9)10,45-30-22-18-23-31-45)46-32-24-19-25-33-46)53-54(64-50)55(51-49(63-53)39-38-44(62-51)40-41-61-56(60)57(5,6)7)67-70(59(11,12)13,47-34-26-20-27-35-47)48-36-28-21-29-37-48/h14,18-37,43-44,49-55H,1,15-17,38-42H2,2-13H3/t43?,44?,49-,50+,51-,52-,53-,54+,55-/m0/s1
InChIKeyLEPUFQCHAIPXBP-LEHONBOBSA-N
MW1005.57 g/mol
LogP10.91
Rot. Bonds19

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

2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 140830855) has the molecular formula C59H84O8Si3 and a molecular weight of 1005.57 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-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)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID140830855
Molecular FormulaC59H84O8Si3
Molecular Weight1005.57 g/mol
Exact Mass1004.55
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CCOC(=O)C(C)(C)C)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C59H84O8Si3/c1-14-43(65-68(15-2,16-3)17-4)42-50-52(66-69(58(8,9)10,45-30-22-18-23-31-45)46-32-24-19-25-33-46)53-54(64-50)55(51-49(63-53)39-38-44(62-51)40-41-61-56(60)57(5,6)7)67-70(59(11,12)13,47-34-26-20-27-35-47)48-36-28-21-29-37-48/h14,18-37,43-44,49-55H,1,15-17,38-42H2,2-13H3/t43?,44?,49-,50+,51-,52-,53-,54+,55-/m0/s1
InChIKeyLEPUFQCHAIPXBP-LEHONBOBSA-N
XLogP10.91
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.57
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-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)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 140830855) is 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-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)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-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)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is C=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CCOC(=O)C(C)(C)C)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is LEPUFQCHAIPXBP-LEHONBOBSA-N. The full InChI is InChI=1S/C59H84O8Si3/c1-14-43(65-68(15-2,16-3)17-4)42-50-52(66-69(58(8,9)10,45-30-22-18-23-31-45)46-32-24-19-25-33-46)53-54(64-50)55(51-49(63-53)39-38-44(62-51)40-41-61-56(60)57(5,6)7)67-70(59(11,12)13,47-34-26-20-27-35-47)48-36-28-21-29-37-48/h14,18-37,43-44,49-55H,1,15-17,38-42H2,2-13H3/t43?,44?,49-,50+,51-,52-,53-,54+,55-/m0/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 1005.57 g/mol, XLogP of 10.91, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140830855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).