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

C33H64F2O4Si2 — CID 57189302

IUPACmethyl (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
SMILESCCCC[C@H](F)[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/C33H64F2O4Si2/c1-13-14-18-28(35)30(39-41(11,12)33(5,6)7)24-22-26-25(27(34)19-16-15-17-20-31(36)37-8)21-23-29(26)38-40(9,10)32(2,3)4/h16,19,25-30H,13-15,17-18,20-24H2,1-12H3/t25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyZPEGEULAQDKONM-WFNRLYLRSA-N
MW619.04 g/mol
LogP10.34
Rot. Bonds17

About 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

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 (PubChem CID 57189302) has the molecular formula C33H64F2O4Si2 and a molecular weight of 619.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID57189302
Molecular FormulaC33H64F2O4Si2
Molecular Weight619.04 g/mol
Exact Mass618.43
IUPAC Namemethyl (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
SMILESCCCC[C@H](F)[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/C33H64F2O4Si2/c1-13-14-18-28(35)30(39-41(11,12)33(5,6)7)24-22-26-25(27(34)19-16-15-17-20-31(36)37-8)21-23-29(26)38-40(9,10)32(2,3)4/h16,19,25-30H,13-15,17-18,20-24H2,1-12H3/t25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyZPEGEULAQDKONM-WFNRLYLRSA-N
XLogP10.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.04
LogP ≤ 510.34
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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](F)[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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoate?
The InChIKey is ZPEGEULAQDKONM-WFNRLYLRSA-N. The full InChI is InChI=1S/C33H64F2O4Si2/c1-13-14-18-28(35)30(39-41(11,12)33(5,6)7)24-22-26-25(27(34)19-16-15-17-20-31(36)37-8)21-23-29(26)38-40(9,10)32(2,3)4/h16,19,25-30H,13-15,17-18,20-24H2,1-12H3/t25-,26+,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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoate?
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 has a molecular weight of 619.04 g/mol, XLogP of 10.34, 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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]cyclopentyl]-7-fluorohept-5-enoate is sourced from PubChem (CID 57189302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).