tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane

C31H45FO3Si — CID 153310929

IUPACtert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane
SMILESC=C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)C
InChIInChI=1S/C31H45FO3Si/c1-22-25(21-33-29(2,3)4)28(34-30(5,6)7)26(32)27(22)35-36(31(8,9)10,23-17-13-11-14-18-23)24-19-15-12-16-20-24/h11-20,25-28H,1,21H2,2-10H3/t25-,26?,27-,28+/m0/s1
InChIKeyVZSGFMMOOMVXDH-KCCLQJLHSA-N
MW512.78 g/mol
LogP6.45
Rot. Bonds7

About tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane

tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane (PubChem CID 153310929) has the molecular formula C31H45FO3Si and a molecular weight of 512.78 g/mol. Its IUPAC name is tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane
PubChem CID153310929
Molecular FormulaC31H45FO3Si
Molecular Weight512.78 g/mol
Exact Mass512.31
IUPAC Nametert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane
SMILESC=C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)C
InChIInChI=1S/C31H45FO3Si/c1-22-25(21-33-29(2,3)4)28(34-30(5,6)7)26(32)27(22)35-36(31(8,9)10,23-17-13-11-14-18-23)24-19-15-12-16-20-24/h11-20,25-28H,1,21H2,2-10H3/t25-,26?,27-,28+/m0/s1
InChIKeyVZSGFMMOOMVXDH-KCCLQJLHSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane (CID 153310929) is tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane is C=C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane?
The InChIKey is VZSGFMMOOMVXDH-KCCLQJLHSA-N. The full InChI is InChI=1S/C31H45FO3Si/c1-22-25(21-33-29(2,3)4)28(34-30(5,6)7)26(32)27(22)35-36(31(8,9)10,23-17-13-11-14-18-23)24-19-15-12-16-20-24/h11-20,25-28H,1,21H2,2-10H3/t25-,26?,27-,28+/m0/s1.
What are the key properties of tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane?
tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane has a molecular weight of 512.78 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3R,4R)-2-fluoro-5-methylidene-3-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]oxy-diphenylsilane is sourced from PubChem (CID 153310929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).