(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

C32H63FO4Si2 — CID 57201373

IUPAC(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
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H63FO4Si2/c1-12-13-14-15-18-21-27(36-38(8,9)31(2,3)4)30-25(26(33)20-17-16-19-22-29(34)35)23-24-28(30)37-39(10,11)32(5,6)7/h17,20,25-28,30H,12-16,18-19,21-24H2,1-11H3,(H,34,35)/t25-,26-,27+,28-,30+/m1/s1
InChIKeyVFKBUFCEULHSBY-IXMSMLDRSA-N
MW587.02 g/mol
LogP10.30
Rot. Bonds17

About (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

(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 (PubChem CID 57201373) has the molecular formula C32H63FO4Si2 and a molecular weight of 587.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57201373
Molecular FormulaC32H63FO4Si2
Molecular Weight587.02 g/mol
Exact Mass586.42
IUPAC Name(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
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H63FO4Si2/c1-12-13-14-15-18-21-27(36-38(8,9)31(2,3)4)30-25(26(33)20-17-16-19-22-29(34)35)23-24-28(30)37-39(10,11)32(5,6)7/h17,20,25-28,30H,12-16,18-19,21-24H2,1-11H3,(H,34,35)/t25-,26-,27+,28-,30+/m1/s1
InChIKeyVFKBUFCEULHSBY-IXMSMLDRSA-N
XLogP10.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.02
LogP ≤ 510.30
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is VFKBUFCEULHSBY-IXMSMLDRSA-N. The full InChI is InChI=1S/C32H63FO4Si2/c1-12-13-14-15-18-21-27(36-38(8,9)31(2,3)4)30-25(26(33)20-17-16-19-22-29(34)35)23-24-28(30)37-39(10,11)32(5,6)7/h17,20,25-28,30H,12-16,18-19,21-24H2,1-11H3,(H,34,35)/t25-,26-,27+,28-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.02 g/mol, XLogP of 10.30, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57201373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).