propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

C32H45FO4Si — CID 12073622

IUPACpropan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C32H45FO4Si/c1-24(2)37-31(35)21-15-7-6-14-20-27-28(29(33)22-30(27)34)23-36-38(32(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h6,8-14,16-19,24,27-30,34H,7,15,20-23H2,1-5H3/b14-6+/t27-,28-,29+,30+/m1/s1
InChIKeyFNRZBNJXOUIZBU-NAVGJFQVSA-N
MW540.79 g/mol
LogP5.97
Rot. Bonds12

About propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 12073622) has the molecular formula C32H45FO4Si and a molecular weight of 540.79 g/mol. Its IUPAC name is propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
PubChem CID12073622
Molecular FormulaC32H45FO4Si
Molecular Weight540.79 g/mol
Exact Mass540.31
IUPAC Namepropan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C32H45FO4Si/c1-24(2)37-31(35)21-15-7-6-14-20-27-28(29(33)22-30(27)34)23-36-38(32(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h6,8-14,16-19,24,27-30,34H,7,15,20-23H2,1-5H3/b14-6+/t27-,28-,29+,30+/m1/s1
InChIKeyFNRZBNJXOUIZBU-NAVGJFQVSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (CID 12073622) is propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)C[C@@H]1O.
What is the InChIKey of propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is FNRZBNJXOUIZBU-NAVGJFQVSA-N. The full InChI is InChI=1S/C32H45FO4Si/c1-24(2)37-31(35)21-15-7-6-14-20-27-28(29(33)22-30(27)34)23-36-38(32(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h6,8-14,16-19,24,27-30,34H,7,15,20-23H2,1-5H3/b14-6+/t27-,28-,29+,30+/m1/s1.
What are the key properties of propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 540.79 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 12073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).