[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate

C29H56O3Si — CID 71584366

IUPAC[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C29H56O3Si/c1-14-26(32-33(12,13)29(9,10)11)25(22(2)3)19-18-23(4)16-15-17-24(5)20-21-31-27(30)28(6,7)8/h14,16,22,24-26H,1,15,17-21H2,2-13H3/b23-16+/t24-,25-,26+/m0/s1
InChIKeyJFNSUENPADVQQV-VBUCIEDTSA-N
MW480.85 g/mol
LogP8.96
Rot. Bonds14

About [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate

[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate (PubChem CID 71584366) has the molecular formula C29H56O3Si and a molecular weight of 480.85 g/mol. Its IUPAC name is [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate
PubChem CID71584366
Molecular FormulaC29H56O3Si
Molecular Weight480.85 g/mol
Exact Mass480.40
IUPAC Name[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C29H56O3Si/c1-14-26(32-33(12,13)29(9,10)11)25(22(2)3)19-18-23(4)16-15-17-24(5)20-21-31-27(30)28(6,7)8/h14,16,22,24-26H,1,15,17-21H2,2-13H3/b23-16+/t24-,25-,26+/m0/s1
InChIKeyJFNSUENPADVQQV-VBUCIEDTSA-N
XLogP8.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
CID 134916264
[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 134979447
[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 134979622
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
[(E,3R,7S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethyldec-4-enyl] 2,2-dimethylpropanoate
CID 11487142
[(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
CID 67233894
[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
CID 67233895
[(E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
CID 87319055
[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
CID 123613845
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopent-3-en-1-yl] butanoate
CID 10615048
2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
CID 10645167
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopent-3-en-1-yl] 2,2-dimethylpropanoate
CID 10734930

Frequently Asked Questions

What is the IUPAC name of [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate (CID 71584366) is [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CCOC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate?
The InChIKey is JFNSUENPADVQQV-VBUCIEDTSA-N. The full InChI is InChI=1S/C29H56O3Si/c1-14-26(32-33(12,13)29(9,10)11)25(22(2)3)19-18-23(4)16-15-17-24(5)20-21-31-27(30)28(6,7)8/h14,16,22,24-26H,1,15,17-21H2,2-13H3/b23-16+/t24-,25-,26+/m0/s1.
What are the key properties of [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate?
[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate has a molecular weight of 480.85 g/mol, XLogP of 8.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71584366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).