4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol

C36H53F3O7Si — CID 70409238

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol
SMILESCC(O)C#CC1C(C=CC(COc2cccc(C(F)(F)F)c2)OC2CCCCO2)CCC1(OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H53F3O7Si/c1-26(40)16-19-31-27(20-21-35(31,45-33-15-8-10-23-42-33)46-47(5,6)34(2,3)4)17-18-30(44-32-14-7-9-22-41-32)25-43-29-13-11-12-28(24-29)36(37,38)39/h11-13,17-18,24,26-27,30-33,40H,7-10,14-15,20-23,25H2,1-6H3
InChIKeyRZQSKWOYPKVVLY-UHFFFAOYSA-N
MW682.89 g/mol
LogP8.22
Rot. Bonds11

About 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol

4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol (PubChem CID 70409238) has the molecular formula C36H53F3O7Si and a molecular weight of 682.89 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol
PubChem CID70409238
Molecular FormulaC36H53F3O7Si
Molecular Weight682.89 g/mol
Exact Mass682.35
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol
SMILESCC(O)C#CC1C(C=CC(COc2cccc(C(F)(F)F)c2)OC2CCCCO2)CCC1(OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H53F3O7Si/c1-26(40)16-19-31-27(20-21-35(31,45-33-15-8-10-23-42-33)46-47(5,6)34(2,3)4)17-18-30(44-32-14-7-9-22-41-32)25-43-29-13-11-12-28(24-29)36(37,38)39/h11-13,17-18,24,26-27,30-33,40H,7-10,14-15,20-23,25H2,1-6H3
InChIKeyRZQSKWOYPKVVLY-UHFFFAOYSA-N
XLogP8.22
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol (CID 70409238) is 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol is CC(O)C#CC1C(C=CC(COc2cccc(C(F)(F)F)c2)OC2CCCCO2)CCC1(OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol?
The InChIKey is RZQSKWOYPKVVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F3O7Si/c1-26(40)16-19-31-27(20-21-35(31,45-33-15-8-10-23-42-33)46-47(5,6)34(2,3)4)17-18-30(44-32-14-7-9-22-41-32)25-43-29-13-11-12-28(24-29)36(37,38)39/h11-13,17-18,24,26-27,30-33,40H,7-10,14-15,20-23,25H2,1-6H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol?
4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol has a molecular weight of 682.89 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]but-3-yn-2-ol is sourced from PubChem (CID 70409238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).