[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane

C45H82O5Si3 — CID 11607442

IUPAC[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCC[C@@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC#CCCCCOCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H82O5Si3/c1-17-18-23-30-38(48-51(11,12)43(2,3)4)32-33-40(49-52(13,14)44(5,6)7)41-35-42(50-53(15,16)45(8,9)10)39(47-41)31-26-20-19-21-27-34-46-36-37-28-24-22-25-29-37/h22,24-25,28-29,32-33,38-42H,17-19,21,23,27,30-31,34-36H2,1-16H3/b33-32+/t38-,39-,40+,41-,42-/m0/s1
InChIKeyYOCWNFDBAKGHDF-JBPPHPFPSA-N
MW787.40 g/mol
LogP13.23
Rot. Bonds20

About [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane

[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11607442) has the molecular formula C45H82O5Si3 and a molecular weight of 787.40 g/mol. Its IUPAC name is [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11607442
Molecular FormulaC45H82O5Si3
Molecular Weight787.40 g/mol
Exact Mass786.55
IUPAC Name[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCC[C@@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC#CCCCCOCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H82O5Si3/c1-17-18-23-30-38(48-51(11,12)43(2,3)4)32-33-40(49-52(13,14)44(5,6)7)41-35-42(50-53(15,16)45(8,9)10)39(47-41)31-26-20-19-21-27-34-46-36-37-28-24-22-25-29-37/h22,24-25,28-29,32-33,38-42H,17-19,21,23,27,30-31,34-36H2,1-16H3/b33-32+/t38-,39-,40+,41-,42-/m0/s1
InChIKeyYOCWNFDBAKGHDF-JBPPHPFPSA-N
XLogP13.23
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.40
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icos-13-ynoxymethylbenzene
CID 134976299
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
hexadec-11-ynoxymethylbenzene
CID 134976298
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
oct-4-ynoxymethylbenzene
CID 11063850
tert-butyl-diphenyl-[(3R)-7-phenylmethoxyhept-1-en-3-yl]oxysilane
CID 57341570
4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
CID 88724884
tert-butyl-dimethyl-[(2R,3R,5R)-2-[(E)-pent-2-enyl]-5-(phenylmethoxymethyl)oxolan-3-yl]oxysilane
CID 53350176
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
tert-butyl-[(3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-2-(3-trimethylsilylprop-2-ynyl)cyclopentyl]oct-1-en-3-yl]oxy-dimethylsilane
CID 56616320
CID 11169586
CID 11169586
tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane
CID 11016757

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane (CID 11607442) is [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane is CCCCC[C@@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC#CCCCCOCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YOCWNFDBAKGHDF-JBPPHPFPSA-N. The full InChI is InChI=1S/C45H82O5Si3/c1-17-18-23-30-38(48-51(11,12)43(2,3)4)32-33-40(49-52(13,14)44(5,6)7)41-35-42(50-53(15,16)45(8,9)10)39(47-41)31-26-20-19-21-27-34-46-36-37-28-24-22-25-29-37/h22,24-25,28-29,32-33,38-42H,17-19,21,23,27,30-31,34-36H2,1-16H3/b33-32+/t38-,39-,40+,41-,42-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 787.40 g/mol, XLogP of 13.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11607442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).