[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C36H58F2N4O3Si2 — CID 67108884

IUPAC[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCc1cccc([C@H](C)[C@H](/C=C\[C@@H]2[C@@H]3[C@H](C[C@H]2O[Si](C)(C)C(C)(C)C)OC(=CCCCc2nn[nH]n2)C3(F)F)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C36H58F2N4O3Si2/c1-24-16-15-17-26(22-24)25(2)28(44-46(9,10)34(3,4)5)21-20-27-29(45-47(11,12)35(6,7)8)23-30-33(27)36(37,38)31(43-30)18-13-14-19-32-39-41-42-40-32/h15-18,20-22,25,27-30,33H,13-14,19,23H2,1-12H3,(H,39,40,41,42)/b21-20-,31-18?/t25-,27-,28-,29+,30-,33+/m0/s1
InChIKeyRLSVRWOFAUGCMB-XZPZXEICSA-N
MW689.05 g/mol
LogP9.53
Rot. Bonds12

About [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 67108884) has the molecular formula C36H58F2N4O3Si2 and a molecular weight of 689.05 g/mol. Its IUPAC name is [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID67108884
Molecular FormulaC36H58F2N4O3Si2
Molecular Weight689.05 g/mol
Exact Mass688.40
IUPAC Name[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCc1cccc([C@H](C)[C@H](/C=C\[C@@H]2[C@@H]3[C@H](C[C@H]2O[Si](C)(C)C(C)(C)C)OC(=CCCCc2nn[nH]n2)C3(F)F)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C36H58F2N4O3Si2/c1-24-16-15-17-26(22-24)25(2)28(44-46(9,10)34(3,4)5)21-20-27-29(45-47(11,12)35(6,7)8)23-30-33(27)36(37,38)31(43-30)18-13-14-19-32-39-41-42-40-32/h15-18,20-22,25,27-30,33H,13-14,19,23H2,1-12H3,(H,39,40,41,42)/b21-20-,31-18?/t25-,27-,28-,29+,30-,33+/m0/s1
InChIKeyRLSVRWOFAUGCMB-XZPZXEICSA-N
XLogP9.53
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.05
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 67108884) is [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane is Cc1cccc([C@H](C)[C@H](/C=C\[C@@H]2[C@@H]3[C@H](C[C@H]2O[Si](C)(C)C(C)(C)C)OC(=CCCCc2nn[nH]n2)C3(F)F)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RLSVRWOFAUGCMB-XZPZXEICSA-N. The full InChI is InChI=1S/C36H58F2N4O3Si2/c1-24-16-15-17-26(22-24)25(2)28(44-46(9,10)34(3,4)5)21-20-27-29(45-47(11,12)35(6,7)8)23-30-33(27)36(37,38)31(43-30)18-13-14-19-32-39-41-42-40-32/h15-18,20-22,25,27-30,33H,13-14,19,23H2,1-12H3,(H,39,40,41,42)/b21-20-,31-18?/t25-,27-,28-,29+,30-,33+/m0/s1.
What are the key properties of [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 689.05 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-4-yl]-4-(3-methylphenyl)pent-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67108884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).