1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone

C27H33NO5 — CID 110142766

IUPAC1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)COc4ccccc4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C27H33NO5/c1-26(2)22-16-27(18-32-25(22)21-15-20(30-3)9-10-23(21)33-26)11-13-28(14-12-27)24(29)17-31-19-7-5-4-6-8-19/h4-10,15,22,25H,11-14,16-18H2,1-3H3/t22-,25+/m0/s1
InChIKeyLYSQLFPEMUEVIY-WIOPSUGQSA-N
MW451.56 g/mol
LogP4.63
Rot. Bonds4

About 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone

1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone (PubChem CID 110142766) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
PubChem CID110142766
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)COc4ccccc4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C27H33NO5/c1-26(2)22-16-27(18-32-25(22)21-15-20(30-3)9-10-23(21)33-26)11-13-28(14-12-27)24(29)17-31-19-7-5-4-6-8-19/h4-10,15,22,25H,11-14,16-18H2,1-3H3/t22-,25+/m0/s1
InChIKeyLYSQLFPEMUEVIY-WIOPSUGQSA-N
XLogP4.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
CID 110142828
[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
CID 110142671
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 155921747
1-[2-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 110142787
1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
CID 97418240
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
2-(4-fluorophenoxy)-1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131651656
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1'-[2-(4-methoxyphenoxy)acetyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid
CID 134073522
1-[(3S)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 97418153
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142714
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110142740

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone (CID 110142766) is 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone is COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)COc4ccccc4)CC3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone?
The InChIKey is LYSQLFPEMUEVIY-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H33NO5/c1-26(2)22-16-27(18-32-25(22)21-15-20(30-3)9-10-23(21)33-26)11-13-28(14-12-27)24(29)17-31-19-7-5-4-6-8-19/h4-10,15,22,25H,11-14,16-18H2,1-3H3/t22-,25+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone?
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone has a molecular weight of 451.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone is sourced from PubChem (CID 110142766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).