methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

C28H27NO6 — CID 101094617

IUPACmethyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H27NO6/c1-32-19-12-8-17(9-13-19)23-24(27(31)34-3)29-25(18-10-14-20(33-2)15-11-18)28(23)16-35-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m1/s1
InChIKeyRAFRHHVNCZKTDA-RBOWJBJUSA-N
MW473.53 g/mol
LogP3.94
Rot. Bonds5

About methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 101094617) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID101094617
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Namemethyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H27NO6/c1-32-19-12-8-17(9-13-19)23-24(27(31)34-3)29-25(18-10-14-20(33-2)15-11-18)28(23)16-35-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m1/s1
InChIKeyRAFRHHVNCZKTDA-RBOWJBJUSA-N
XLogP3.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 139065311
methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094622
tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 164679213
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
methyl (2S,2'S,3S,3'S,5'S)-1'-benzyl-3'-(4-chlorophenyl)-5'-(4-methoxyphenyl)-4-oxo-2-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101210558
(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
CID 11225287
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
methyl 2-(4-methoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3832569
(2R)-2-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 102315074
3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
CID 69402758

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (CID 101094617) is methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is RAFRHHVNCZKTDA-RBOWJBJUSA-N. The full InChI is InChI=1S/C28H27NO6/c1-32-19-12-8-17(9-13-19)23-24(27(31)34-3)29-25(18-10-14-20(33-2)15-11-18)28(23)16-35-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m1/s1.
What are the key properties of methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 101094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).