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]acetaldehyde

C54H74O7Si3 — CID 140830854

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]acetaldehyde
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CC=O)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C54H74O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,38,40-41,46-52H,1,12-14,35-37,39H2,2-10H3/t40?,41?,46-,47+,48-,49-,50-,51+,52-/m0/s1
InChIKeyPMOHTYZEIVZTJT-BWXHBQSASA-N
MW919.44 g/mol
LogP9.51
Rot. Bonds18

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]acetaldehyde

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]acetaldehyde (PubChem CID 140830854) has the molecular formula C54H74O7Si3 and a molecular weight of 919.44 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]acetaldehyde.

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]acetaldehyde
PubChem CID140830854
Molecular FormulaC54H74O7Si3
Molecular Weight919.44 g/mol
Exact Mass918.47
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]acetaldehyde
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CC=O)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C54H74O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,38,40-41,46-52H,1,12-14,35-37,39H2,2-10H3/t40?,41?,46-,47+,48-,49-,50-,51+,52-/m0/s1
InChIKeyPMOHTYZEIVZTJT-BWXHBQSASA-N
XLogP9.51
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.44
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]acetaldehyde?
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]acetaldehyde (CID 140830854) 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]acetaldehyde.
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]acetaldehyde?
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]acetaldehyde is C=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(CC=O)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]acetaldehyde?
The InChIKey is PMOHTYZEIVZTJT-BWXHBQSASA-N. The full InChI is InChI=1S/C54H74O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,38,40-41,46-52H,1,12-14,35-37,39H2,2-10H3/t40?,41?,46-,47+,48-,49-,50-,51+,52-/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]acetaldehyde?
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]acetaldehyde has a molecular weight of 919.44 g/mol, XLogP of 9.51, 18 rotatable bonds, 0 hydrogen bond donors, and 7 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]acetaldehyde is sourced from PubChem (CID 140830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).