2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate

C52H80O10Si3 — CID 91258098

IUPAC2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate
SMILESCOCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C52H80O10Si3/c1-38(61-65(51(5,6)7,40-28-20-18-21-29-40)41-30-22-19-23-31-41)26-24-33-43(62-64(16,17)50(2,3)4)46-42(59-52(8,9)60-46)32-25-27-39-36-44(55-11)47(56-12)48(58-37-54-10)45(39)49(53)57-34-35-63(13,14)15/h18-25,27-31,33,36,38,42-43,46H,26,32,34-35,37H2,1-17H3/t38-,42+,43?,46+/m1/s1
InChIKeyVPEXEEQXOCKMKT-ZJMMKNKDSA-N
MW949.46 g/mol
LogP11.41
Rot. Bonds22

About 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate

2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate (PubChem CID 91258098) has the molecular formula C52H80O10Si3 and a molecular weight of 949.46 g/mol. Its IUPAC name is 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate
PubChem CID91258098
Molecular FormulaC52H80O10Si3
Molecular Weight949.46 g/mol
Exact Mass948.51
IUPAC Name2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate
SMILESCOCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C52H80O10Si3/c1-38(61-65(51(5,6)7,40-28-20-18-21-29-40)41-30-22-19-23-31-41)26-24-33-43(62-64(16,17)50(2,3)4)46-42(59-52(8,9)60-46)32-25-27-39-36-44(55-11)47(56-12)48(58-37-54-10)45(39)49(53)57-34-35-63(13,14)15/h18-25,27-31,33,36,38,42-43,46H,26,32,34-35,37H2,1-17H3/t38-,42+,43?,46+/m1/s1
InChIKeyVPEXEEQXOCKMKT-ZJMMKNKDSA-N
XLogP11.41
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.46
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate?
The IUPAC name of 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate (CID 91258098) is 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate is COCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate?
The InChIKey is VPEXEEQXOCKMKT-ZJMMKNKDSA-N. The full InChI is InChI=1S/C52H80O10Si3/c1-38(61-65(51(5,6)7,40-28-20-18-21-29-40)41-30-22-19-23-31-41)26-24-33-43(62-64(16,17)50(2,3)4)46-42(59-52(8,9)60-46)32-25-27-39-36-44(55-11)47(56-12)48(58-37-54-10)45(39)49(53)57-34-35-63(13,14)15/h18-25,27-31,33,36,38,42-43,46H,26,32,34-35,37H2,1-17H3/t38-,42+,43?,46+/m1/s1.
What are the key properties of 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate?
2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate has a molecular weight of 949.46 g/mol, XLogP of 11.41, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 91258098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).