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

C35H53IO6Si — CID 56978905

IUPACtert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
SMILESC#C[C@@H](I)C[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53IO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyVCVQPGDJQBHIQA-SHLGVIEZSA-N
MW724.79 g/mol
LogP8.65
Rot. Bonds13

About tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane (PubChem CID 56978905) has the molecular formula C35H53IO6Si and a molecular weight of 724.79 g/mol. Its IUPAC name is tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
PubChem CID56978905
Molecular FormulaC35H53IO6Si
Molecular Weight724.79 g/mol
Exact Mass724.27
IUPAC Nametert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
SMILESC#C[C@@H](I)C[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53IO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyVCVQPGDJQBHIQA-SHLGVIEZSA-N
XLogP8.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 58.65
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane (CID 56978905) is tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-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-[(2S)-2-iodobut-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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane is C#C[C@@H](I)C[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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane?
The InChIKey is VCVQPGDJQBHIQA-SHLGVIEZSA-N. The full InChI is InChI=1S/C35H53IO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1.
What are the key properties of tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 724.79 g/mol, XLogP of 8.65, 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-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 56978905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).