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

C33H65FO4Si2 — CID 56620376

IUPACmethyl (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoate
SMILESCCCCC[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)OC)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H65FO4Si2/c1-13-14-16-19-26(37-39(9,10)32(2,3)4)22-23-28-27(29(34)20-17-15-18-21-31(35)36-8)24-25-30(28)38-40(11,12)33(5,6)7/h17,20,26-30H,13-16,18-19,21-25H2,1-12H3/t26-,27-,28+,29+,30+/m0/s1
InChIKeyDXFUMUZKOSQJDG-ATAZIPLOSA-N
MW601.05 g/mol
LogP10.39
Rot. Bonds17

About 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

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 (PubChem CID 56620376) has the molecular formula C33H65FO4Si2 and a molecular weight of 601.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoate
PubChem CID56620376
Molecular FormulaC33H65FO4Si2
Molecular Weight601.05 g/mol
Exact Mass600.44
IUPAC Namemethyl (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoate
SMILESCCCCC[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)OC)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H65FO4Si2/c1-13-14-16-19-26(37-39(9,10)32(2,3)4)22-23-28-27(29(34)20-17-15-18-21-31(35)36-8)24-25-30(28)38-40(11,12)33(5,6)7/h17,20,26-30H,13-16,18-19,21-25H2,1-12H3/t26-,27-,28+,29+,30+/m0/s1
InChIKeyDXFUMUZKOSQJDG-ATAZIPLOSA-N
XLogP10.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)OC)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DXFUMUZKOSQJDG-ATAZIPLOSA-N. The full InChI is InChI=1S/C33H65FO4Si2/c1-13-14-16-19-26(37-39(9,10)32(2,3)4)22-23-28-27(29(34)20-17-15-18-21-31(35)36-8)24-25-30(28)38-40(11,12)33(5,6)7/h17,20,26-30H,13-16,18-19,21-25H2,1-12H3/t26-,27-,28+,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.05 g/mol, XLogP of 10.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).