(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid

C32H62F2O4Si2 — CID 57164357

IUPAC(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid
SMILESCCCC[C@H](F)[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62F2O4Si2/c1-12-13-17-27(34)29(38-40(10,11)32(5,6)7)23-21-25-24(26(33)18-15-14-16-19-30(35)36)20-22-28(25)37-39(8,9)31(2,3)4/h15,18,24-29H,12-14,16-17,19-23H2,1-11H3,(H,35,36)/t24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyZPZCLUFPFYCEBG-YSWGYOQLSA-N
MW605.01 g/mol
LogP10.25
Rot. Bonds17

About (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid

(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid (PubChem CID 57164357) has the molecular formula C32H62F2O4Si2 and a molecular weight of 605.01 g/mol. Its IUPAC name is (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid.

Molecular Properties

Compound Name(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid
PubChem CID57164357
Molecular FormulaC32H62F2O4Si2
Molecular Weight605.01 g/mol
Exact Mass604.42
IUPAC Name(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid
SMILESCCCC[C@H](F)[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62F2O4Si2/c1-12-13-17-27(34)29(38-40(10,11)32(5,6)7)23-21-25-24(26(33)18-15-14-16-19-30(35)36)20-22-28(25)37-39(8,9)31(2,3)4/h15,18,24-29H,12-14,16-17,19-23H2,1-11H3,(H,35,36)/t24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyZPZCLUFPFYCEBG-YSWGYOQLSA-N
XLogP10.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 510.25
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoate
CID 56620376
(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid
CID 57043936
(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid
CID 57155535
methyl (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoate
CID 57189302
(7R)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid
CID 57201373
(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 67578296
(Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid
CID 67578297
7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 67578299
7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid
CID 67645851
(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 67703176
(Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 67703177
(Z)-7-[(1R,2R,3R,5S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 67703199

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid?
The IUPAC name of (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid (CID 57164357) is (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid.
What is the SMILES notation for (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid?
The canonical SMILES for (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid is CCCC[C@H](F)[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid?
The InChIKey is ZPZCLUFPFYCEBG-YSWGYOQLSA-N. The full InChI is InChI=1S/C32H62F2O4Si2/c1-12-13-17-27(34)29(38-40(10,11)32(5,6)7)23-21-25-24(26(33)18-15-14-16-19-30(35)36)20-22-28(25)37-39(8,9)31(2,3)4/h15,18,24-29H,12-14,16-17,19-23H2,1-11H3,(H,35,36)/t24-,25+,26+,27-,28+,29+/m0/s1.
What are the key properties of (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid?
(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid has a molecular weight of 605.01 g/mol, XLogP of 10.25, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoic acid is sourced from PubChem (CID 57164357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).