[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C29H26FNO5 — CID 66738032

IUPAC[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](n3ccc4cc(F)ccc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26FNO5/c1-18-3-7-20(8-4-18)28(32)34-17-26-25(36-29(33)21-9-5-19(2)6-10-21)16-27(35-26)31-14-13-22-15-23(30)11-12-24(22)31/h3-15,25-27H,16-17H2,1-2H3/t25-,26+,27-/m0/s1
InChIKeyPNWMVSPAUPGXPV-VJGNERBWSA-N
MW487.53 g/mol
LogP5.77
Rot. Bonds6

About [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 66738032) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID66738032
Molecular FormulaC29H26FNO5
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC Name[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](n3ccc4cc(F)ccc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26FNO5/c1-18-3-7-20(8-4-18)28(32)34-17-26-25(36-29(33)21-9-5-19(2)6-10-21)16-27(35-26)31-14-13-22-15-23(30)11-12-24(22)31/h3-15,25-27H,16-17H2,1-2H3/t25-,26+,27-/m0/s1
InChIKeyPNWMVSPAUPGXPV-VJGNERBWSA-N
XLogP5.77
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 153394971
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,3S,5R)-5-[(5S)-5-hydroxy-2-oxoazepan-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 164598749
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 66738032) is [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](n3ccc4cc(F)ccc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is PNWMVSPAUPGXPV-VJGNERBWSA-N. The full InChI is InChI=1S/C29H26FNO5/c1-18-3-7-20(8-4-18)28(32)34-17-26-25(36-29(33)21-9-5-19(2)6-10-21)16-27(35-26)31-14-13-22-15-23(30)11-12-24(22)31/h3-15,25-27H,16-17H2,1-2H3/t25-,26+,27-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 487.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 66738032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).