tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane

C35H54O6Si — CID 57216097

IUPACtert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
SMILESC#CCC[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O6Si/c1-7-8-19-28-30(41-42(5,6)35(2,3)4)26-31(40-33-22-13-15-24-38-33)34(28)29(39-32-21-12-14-23-37-32)20-16-25-36-27-17-10-9-11-18-27/h1,9-11,17-18,20,28,30-34H,8,12-16,19,21-26H2,2-6H3/t28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyRIKWJGUQDUMZFI-POBZSCPDSA-N
MW598.90 g/mol
LogP8.23
Rot. Bonds13

About tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane

tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane (PubChem CID 57216097) has the molecular formula C35H54O6Si and a molecular weight of 598.90 g/mol. Its IUPAC name is tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
PubChem CID57216097
Molecular FormulaC35H54O6Si
Molecular Weight598.90 g/mol
Exact Mass598.37
IUPAC Nametert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
SMILESC#CCC[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O6Si/c1-7-8-19-28-30(41-42(5,6)35(2,3)4)26-31(40-33-22-13-15-24-38-33)34(28)29(39-32-21-12-14-23-37-32)20-16-25-36-27-17-10-9-11-18-27/h1,9-11,17-18,20,28,30-34H,8,12-16,19,21-26H2,2-6H3/t28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyRIKWJGUQDUMZFI-POBZSCPDSA-N
XLogP8.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.90
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane (CID 57216097) is tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane is C#CCC[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane?
The InChIKey is RIKWJGUQDUMZFI-POBZSCPDSA-N. The full InChI is InChI=1S/C35H54O6Si/c1-7-8-19-28-30(41-42(5,6)35(2,3)4)26-31(40-33-22-13-15-24-38-33)34(28)29(39-32-21-12-14-23-37-32)20-16-25-36-27-17-10-9-11-18-27/h1,9-11,17-18,20,28,30-34H,8,12-16,19,21-26H2,2-6H3/t28-,30-,31+,32?,33?,34-/m1/s1.
What are the key properties of tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane?
tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 598.90 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 57216097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).