methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate

C34H39FO4Si — CID 67857576

IUPACmethyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
SMILESCOC(=O)/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C34H39FO4Si/c1-33(2,3)40(27-12-7-5-8-13-27,28-14-9-6-10-15-28)39-23-29-30(16-11-17-32(36)37-4)34(22-31(29)38-24-34)25-18-20-26(35)21-19-25/h5-15,17-21,29-31H,16,22-24H2,1-4H3/b17-11-/t29-,30-,31-,34-/m0/s1
InChIKeyIGWVYBOANSYMDY-PNTNPLOZSA-N
MW558.77 g/mol
LogP5.79
Rot. Bonds9

About methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate

methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate (PubChem CID 67857576) has the molecular formula C34H39FO4Si and a molecular weight of 558.77 g/mol. Its IUPAC name is methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
PubChem CID67857576
Molecular FormulaC34H39FO4Si
Molecular Weight558.77 g/mol
Exact Mass558.26
IUPAC Namemethyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
SMILESCOC(=O)/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C34H39FO4Si/c1-33(2,3)40(27-12-7-5-8-13-27,28-14-9-6-10-15-28)39-23-29-30(16-11-17-32(36)37-4)34(22-31(29)38-24-34)25-18-20-26(35)21-19-25/h5-15,17-21,29-31H,16,22-24H2,1-4H3/b17-11-/t29-,30-,31-,34-/m0/s1
InChIKeyIGWVYBOANSYMDY-PNTNPLOZSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate?
The IUPAC name of methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate (CID 67857576) is methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate is COC(=O)/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate?
The InChIKey is IGWVYBOANSYMDY-PNTNPLOZSA-N. The full InChI is InChI=1S/C34H39FO4Si/c1-33(2,3)40(27-12-7-5-8-13-27,28-14-9-6-10-15-28)39-23-29-30(16-11-17-32(36)37-4)34(22-31(29)38-24-34)25-18-20-26(35)21-19-25/h5-15,17-21,29-31H,16,22-24H2,1-4H3/b17-11-/t29-,30-,31-,34-/m0/s1.
What are the key properties of methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate?
methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate has a molecular weight of 558.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate is sourced from PubChem (CID 67857576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).