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

C41H77FO5Si3 — CID 134851902

IUPACmethyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
SMILESCCC[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[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H77FO5Si3/c1-19-20-29(2)25-32(45-48(13,14)39(3,4)5)22-23-33-35(46-49(15,16)40(6,7)8)28-36(47-50(17,18)41(9,10)11)37(33)34(42)24-21-30-26-31(27-30)38(43)44-12/h22-23,29-37H,19-20,25-28H2,1-18H3/b23-22+/t29-,30?,31?,32+,33-,34-,35+,36-,37-/m0/s1
InChIKeyUSRHTNLJURTSTL-WOJWGXSCSA-N
MW753.32 g/mol
LogP11.72
Rot. Bonds14

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

methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate (PubChem CID 134851902) has the molecular formula C41H77FO5Si3 and a molecular weight of 753.32 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
PubChem CID134851902
Molecular FormulaC41H77FO5Si3
Molecular Weight753.32 g/mol
Exact Mass752.51
IUPAC Namemethyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
SMILESCCC[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[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H77FO5Si3/c1-19-20-29(2)25-32(45-48(13,14)39(3,4)5)22-23-33-35(46-49(15,16)40(6,7)8)28-36(47-50(17,18)41(9,10)11)37(33)34(42)24-21-30-26-31(27-30)38(43)44-12/h22-23,29-37H,19-20,25-28H2,1-18H3/b23-22+/t29-,30?,31?,32+,33-,34-,35+,36-,37-/m0/s1
InChIKeyUSRHTNLJURTSTL-WOJWGXSCSA-N
XLogP11.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.32
LogP ≤ 511.72
H-Bond Donors ≤ 50
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,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-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,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate (CID 134851902) is methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate is CCC[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[Si](C)(C)C(C)(C)C)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,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
The InChIKey is USRHTNLJURTSTL-WOJWGXSCSA-N. The full InChI is InChI=1S/C41H77FO5Si3/c1-19-20-29(2)25-32(45-48(13,14)39(3,4)5)22-23-33-35(46-49(15,16)40(6,7)8)28-36(47-50(17,18)41(9,10)11)37(33)34(42)24-21-30-26-31(27-30)38(43)44-12/h22-23,29-37H,19-20,25-28H2,1-18H3/b23-22+/t29-,30?,31?,32+,33-,34-,35+,36-,37-/m0/s1.
What are the key properties of methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate?
methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate has a molecular weight of 753.32 g/mol, XLogP of 11.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 134851902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).