methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate

C38H52F2O3Si — CID 68916209

IUPACmethyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate
SMILESC=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC=CCCCC(=O)OC)[C@@H]1C=CC(F)(F)CCCCC
InChIInChI=1S/C38H52F2O3Si/c1-7-8-19-27-38(39,40)28-26-33-30(2)29-35(34(33)24-17-9-10-18-25-36(41)42-6)43-44(37(3,4)5,31-20-13-11-14-21-31)32-22-15-12-16-23-32/h9,11-17,20-23,26,28,33-35H,2,7-8,10,18-19,24-25,27,29H2,1,3-6H3/t33-,34-,35-/m1/s1
InChIKeyYHJHSMXLYDEZRB-YAFWASLJSA-N
MW622.91 g/mol
LogP9.19
Rot. Bonds16

About methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate

methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate (PubChem CID 68916209) has the molecular formula C38H52F2O3Si and a molecular weight of 622.91 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate
PubChem CID68916209
Molecular FormulaC38H52F2O3Si
Molecular Weight622.91 g/mol
Exact Mass622.37
IUPAC Namemethyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate
SMILESC=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC=CCCCC(=O)OC)[C@@H]1C=CC(F)(F)CCCCC
InChIInChI=1S/C38H52F2O3Si/c1-7-8-19-27-38(39,40)28-26-33-30(2)29-35(34(33)24-17-9-10-18-25-36(41)42-6)43-44(37(3,4)5,31-20-13-11-14-21-31)32-22-15-12-16-23-32/h9,11-17,20-23,26,28,33-35H,2,7-8,10,18-19,24-25,27,29H2,1,3-6H3/t33-,34-,35-/m1/s1
InChIKeyYHJHSMXLYDEZRB-YAFWASLJSA-N
XLogP9.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate (CID 68916209) is methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate is C=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC=CCCCC(=O)OC)[C@@H]1C=CC(F)(F)CCCCC.
What is the InChIKey of methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate?
The InChIKey is YHJHSMXLYDEZRB-YAFWASLJSA-N. The full InChI is InChI=1S/C38H52F2O3Si/c1-7-8-19-27-38(39,40)28-26-33-30(2)29-35(34(33)24-17-9-10-18-25-36(41)42-6)43-44(37(3,4)5,31-20-13-11-14-21-31)32-22-15-12-16-23-32/h9,11-17,20-23,26,28,33-35H,2,7-8,10,18-19,24-25,27,29H2,1,3-6H3/t33-,34-,35-/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate has a molecular weight of 622.91 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooct-1-enyl)-3-methylidenecyclopentyl]hept-5-enoate is sourced from PubChem (CID 68916209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).