tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane

C47H68O4Si — CID 102180666

IUPACtert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane
SMILESCC(C)[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1C[C@H]2O[C@]23[C@@H]2C=C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]2CC[C@]13C
InChIInChI=1S/C47H68O4Si/c1-30(2)31(3)41-42(50-44(8,9)49-41)32(4)39-29-40-47(48-40)38-23-22-33-28-34(24-26-45(33,10)37(38)25-27-46(39,47)11)51-52(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-23,30-34,37-42H,24-29H2,1-11H3/t31-,32+,33-,34-,37+,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1
InChIKeyAIGNSNDLGZQAFO-SMKJAXDYSA-N
MW725.14 g/mol
LogP9.95
Rot. Bonds8

About tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane

tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane (PubChem CID 102180666) has the molecular formula C47H68O4Si and a molecular weight of 725.14 g/mol. Its IUPAC name is tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane
PubChem CID102180666
Molecular FormulaC47H68O4Si
Molecular Weight725.14 g/mol
Exact Mass724.49
IUPAC Nametert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane
SMILESCC(C)[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1C[C@H]2O[C@]23[C@@H]2C=C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]2CC[C@]13C
InChIInChI=1S/C47H68O4Si/c1-30(2)31(3)41-42(50-44(8,9)49-41)32(4)39-29-40-47(48-40)38-23-22-33-28-34(24-26-45(33,10)37(38)25-27-46(39,47)11)51-52(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-23,30-34,37-42H,24-29H2,1-11H3/t31-,32+,33-,34-,37+,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1
InChIKeyAIGNSNDLGZQAFO-SMKJAXDYSA-N
XLogP9.95
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.14
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane (CID 102180666) is tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane is CC(C)[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1C[C@H]2O[C@]23[C@@H]2C=C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]2CC[C@]13C.
What is the InChIKey of tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane?
The InChIKey is AIGNSNDLGZQAFO-SMKJAXDYSA-N. The full InChI is InChI=1S/C47H68O4Si/c1-30(2)31(3)41-42(50-44(8,9)49-41)32(4)39-29-40-47(48-40)38-23-22-33-28-34(24-26-45(33,10)37(38)25-27-46(39,47)11)51-52(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-23,30-34,37-42H,24-29H2,1-11H3/t31-,32+,33-,34-,37+,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1.
What are the key properties of tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane?
tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane has a molecular weight of 725.14 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2S,4R,6R,7R,10S,11S,14R,16S)-6-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-17-en-14-yl]oxy]-diphenylsilane is sourced from PubChem (CID 102180666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).