methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate

C33H60F2O5Si2 — CID 57152907

IUPACmethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(F)CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C33H60F2O5Si2/c1-31(2,3)41(8,9)39-27-23-26(36)30(25(34)17-13-12-14-18-29(37)38-7)24(27)19-20-28(33(35)21-15-16-22-33)40-42(10,11)32(4,5)6/h13,17,19-20,24-28,30,36H,12,14-16,18,21-23H2,1-11H3/t24-,25?,26-,27+,28?,30+/m0/s1
InChIKeyCTRJICOLVTZFDK-NTHDVEJNSA-N
MW631.01 g/mol
LogP8.84
Rot. Bonds13

About methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate

methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (PubChem CID 57152907) has the molecular formula C33H60F2O5Si2 and a molecular weight of 631.01 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
PubChem CID57152907
Molecular FormulaC33H60F2O5Si2
Molecular Weight631.01 g/mol
Exact Mass630.39
IUPAC Namemethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(F)CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C33H60F2O5Si2/c1-31(2,3)41(8,9)39-27-23-26(36)30(25(34)17-13-12-14-18-29(37)38-7)24(27)19-20-28(33(35)21-15-16-22-33)40-42(10,11)32(4,5)6/h13,17,19-20,24-28,30,36H,12,14-16,18,21-23H2,1-11H3/t24-,25?,26-,27+,28?,30+/m0/s1
InChIKeyCTRJICOLVTZFDK-NTHDVEJNSA-N
XLogP8.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The IUPAC name of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (CID 57152907) is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is COC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(F)CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The InChIKey is CTRJICOLVTZFDK-NTHDVEJNSA-N. The full InChI is InChI=1S/C33H60F2O5Si2/c1-31(2,3)41(8,9)39-27-23-26(36)30(25(34)17-13-12-14-18-29(37)38-7)24(27)19-20-28(33(35)21-15-16-22-33)40-42(10,11)32(4,5)6/h13,17,19-20,24-28,30,36H,12,14-16,18,21-23H2,1-11H3/t24-,25?,26-,27+,28?,30+/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate has a molecular weight of 631.01 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is sourced from PubChem (CID 57152907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).