tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane

C36H56O6Si — CID 56997414

IUPACtert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane
SMILESC#CCC[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H56O6Si/c1-8-9-19-29-31(42-43(6,7)36(3,4)5)26-32(41-34-21-14-16-24-39-34)35(29)27(2)30(40-33-20-13-15-23-38-33)22-25-37-28-17-11-10-12-18-28/h1,10-12,17-18,29,31-35H,9,13-16,19-26H2,2-7H3/t29-,31-,32+,33?,34?,35+/m0/s1
InChIKeyXJYGGNNVAJDGNI-UXNFGNCOSA-N
MW612.92 g/mol
LogP8.62
Rot. Bonds13

About tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane

tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane (PubChem CID 56997414) has the molecular formula C36H56O6Si and a molecular weight of 612.92 g/mol. Its IUPAC name is tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane
PubChem CID56997414
Molecular FormulaC36H56O6Si
Molecular Weight612.92 g/mol
Exact Mass612.38
IUPAC Nametert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane
SMILESC#CCC[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H56O6Si/c1-8-9-19-29-31(42-43(6,7)36(3,4)5)26-32(41-34-21-14-16-24-39-34)35(29)27(2)30(40-33-20-13-15-23-38-33)22-25-37-28-17-11-10-12-18-28/h1,10-12,17-18,29,31-35H,9,13-16,19-26H2,2-7H3/t29-,31-,32+,33?,34?,35+/m0/s1
InChIKeyXJYGGNNVAJDGNI-UXNFGNCOSA-N
XLogP8.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane (CID 56997414) is tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane is C#CCC[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane?
The InChIKey is XJYGGNNVAJDGNI-UXNFGNCOSA-N. The full InChI is InChI=1S/C36H56O6Si/c1-8-9-19-29-31(42-43(6,7)36(3,4)5)26-32(41-34-21-14-16-24-39-34)35(29)27(2)30(40-33-20-13-15-23-38-33)22-25-37-28-17-11-10-12-18-28/h1,10-12,17-18,29,31-35H,9,13-16,19-26H2,2-7H3/t29-,31-,32+,33?,34?,35+/m0/s1.
What are the key properties of tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane?
tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 612.92 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R,3S,4R)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 56997414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).