methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate

C36H65FO5Si2 — CID 134934174

IUPACmethyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H]([C@@H](F)C#CC2CC(C(=O)OC)C2)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H65FO5Si2/c1-14-15-16-25(2)21-28(41-43(10,11)35(3,4)5)18-19-29-32(42-44(12,13)36(6,7)8)24-31(38)33(29)30(37)20-17-26-22-27(23-26)34(39)40-9/h18-19,25-33,38H,14-16,21-24H2,1-13H3/b19-18+/t25-,26?,27?,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyUBUQEDGHUNASNX-NNFSLDNUSA-N
MW653.08 g/mol
LogP9.08
Rot. Bonds13

About methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate

methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate (PubChem CID 134934174) has the molecular formula C36H65FO5Si2 and a molecular weight of 653.08 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
PubChem CID134934174
Molecular FormulaC36H65FO5Si2
Molecular Weight653.08 g/mol
Exact Mass652.44
IUPAC Namemethyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H]([C@@H](F)C#CC2CC(C(=O)OC)C2)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H65FO5Si2/c1-14-15-16-25(2)21-28(41-43(10,11)35(3,4)5)18-19-29-32(42-44(12,13)36(6,7)8)24-31(38)33(29)30(37)20-17-26-22-27(23-26)34(39)40-9/h18-19,25-33,38H,14-16,21-24H2,1-13H3/b19-18+/t25-,26?,27?,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyUBUQEDGHUNASNX-NNFSLDNUSA-N
XLogP9.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate (CID 134934174) is methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate is CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H]([C@@H](F)C#CC2CC(C(=O)OC)C2)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The InChIKey is UBUQEDGHUNASNX-NNFSLDNUSA-N. The full InChI is InChI=1S/C36H65FO5Si2/c1-14-15-16-25(2)21-28(41-43(10,11)35(3,4)5)18-19-29-32(42-44(12,13)36(6,7)8)24-31(38)33(29)30(37)20-17-26-22-27(23-26)34(39)40-9/h18-19,25-33,38H,14-16,21-24H2,1-13H3/b19-18+/t25-,26?,27?,28+,29-,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate has a molecular weight of 653.08 g/mol, XLogP of 9.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 134934174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).