benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C26H25NO6 — CID 991096

IUPACbenzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOc1cc(OC)c(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H25NO6/c1-29-19-14-20(30-2)22(21(15-19)31-3)24-23(25(33-27-24)18-12-8-5-9-13-18)26(28)32-16-17-10-6-4-7-11-17/h4-15,23,25H,16H2,1-3H3/t23-,25+/m0/s1
InChIKeyQKYWWPZJJJPBQM-UKILVPOCSA-N
MW447.49 g/mol
LogP4.55
Rot. Bonds8

About benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 991096) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID991096
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Namebenzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOc1cc(OC)c(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H25NO6/c1-29-19-14-20(30-2)22(21(15-19)31-3)24-23(25(33-27-24)18-12-8-5-9-13-18)26(28)32-16-17-10-6-4-7-11-17/h4-15,23,25H,16H2,1-3H3/t23-,25+/m0/s1
InChIKeyQKYWWPZJJJPBQM-UKILVPOCSA-N
XLogP4.55
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 991096) is benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COc1cc(OC)c(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)OCc2ccccc2)c(OC)c1.
What is the InChIKey of benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is QKYWWPZJJJPBQM-UKILVPOCSA-N. The full InChI is InChI=1S/C26H25NO6/c1-29-19-14-20(30-2)22(21(15-19)31-3)24-23(25(33-27-24)18-12-8-5-9-13-18)26(28)32-16-17-10-6-4-7-11-17/h4-15,23,25H,16H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).