propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate

C29H52F2O5Si — CID 56961902

IUPACpropan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C29H52F2O5Si/c1-9-10-19-29(30,31)26(33)18-17-23-22(15-13-11-12-14-16-27(34)35-21(2)3)24(32)20-25(23)36-37(7,8)28(4,5)6/h21-23,25H,9-20H2,1-8H3/t22-,23-,25-/m1/s1
InChIKeyTUPLPALPMLMIJQ-VDKIKQQVSA-N
MW546.81 g/mol
LogP8.05
Rot. Bonds17

About propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate

propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 56961902) has the molecular formula C29H52F2O5Si and a molecular weight of 546.81 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
PubChem CID56961902
Molecular FormulaC29H52F2O5Si
Molecular Weight546.81 g/mol
Exact Mass546.36
IUPAC Namepropan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C29H52F2O5Si/c1-9-10-19-29(30,31)26(33)18-17-23-22(15-13-11-12-14-16-27(34)35-21(2)3)24(32)20-25(23)36-37(7,8)28(4,5)6/h21-23,25H,9-20H2,1-8H3/t22-,23-,25-/m1/s1
InChIKeyTUPLPALPMLMIJQ-VDKIKQQVSA-N
XLogP8.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate (CID 56961902) is propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is TUPLPALPMLMIJQ-VDKIKQQVSA-N. The full InChI is InChI=1S/C29H52F2O5Si/c1-9-10-19-29(30,31)26(33)18-17-23-22(15-13-11-12-14-16-27(34)35-21(2)3)24(32)20-25(23)36-37(7,8)28(4,5)6/h21-23,25H,9-20H2,1-8H3/t22-,23-,25-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 546.81 g/mol, XLogP of 8.05, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 56961902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).