[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

C25H25FO6 — CID 142300992

IUPAC[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@]1(F)C(CO)O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H25FO6/c1-25(26)21(16-27)31-20(17-30-22(28)14-12-18-8-4-2-5-9-18)24(25)32-23(29)15-13-19-10-6-3-7-11-19/h2-15,20-21,24,27H,16-17H2,1H3/b14-12+,15-13+/t20-,21?,24-,25+/m1/s1
InChIKeyKBSDOYAPTSWVNO-QSKLZDMWSA-N
MW440.47 g/mol
LogP3.36
Rot. Bonds8

About [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 142300992) has the molecular formula C25H25FO6 and a molecular weight of 440.47 g/mol. Its IUPAC name is [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID142300992
Molecular FormulaC25H25FO6
Molecular Weight440.47 g/mol
Exact Mass440.16
IUPAC Name[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@]1(F)C(CO)O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H25FO6/c1-25(26)21(16-27)31-20(17-30-22(28)14-12-18-8-4-2-5-9-18)24(25)32-23(29)15-13-19-10-6-3-7-11-19/h2-15,20-21,24,27H,16-17H2,1H3/b14-12+,15-13+/t20-,21?,24-,25+/m1/s1
InChIKeyKBSDOYAPTSWVNO-QSKLZDMWSA-N
XLogP3.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 142300992) is [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is C[C@]1(F)C(CO)O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is KBSDOYAPTSWVNO-QSKLZDMWSA-N. The full InChI is InChI=1S/C25H25FO6/c1-25(26)21(16-27)31-20(17-30-22(28)14-12-18-8-4-2-5-9-18)24(25)32-23(29)15-13-19-10-6-3-7-11-19/h2-15,20-21,24,27H,16-17H2,1H3/b14-12+,15-13+/t20-,21?,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 440.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-fluoro-5-(hydroxymethyl)-4-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 142300992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).