3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

C29H41NO6 — CID 155988199

IUPAC3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESCCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1CC3(CCN(C(=O)CC4CCCC4)CC3)CO[C@H]21
InChIInChI=1S/C29H41NO6/c1-3-34-23-10-6-9-21-26-22(28(2,36-27(21)23)12-11-25(32)33)18-29(19-35-26)13-15-30(16-14-29)24(31)17-20-7-4-5-8-20/h6,9-10,20,22,26H,3-5,7-8,11-19H2,1-2H3,(H,32,33)/t22-,26+,28+/m0/s1
InChIKeyUESRWNLBTQHJOJ-QBMXVRPASA-N
MW499.65 g/mol
LogP5.37
Rot. Bonds7

About 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (PubChem CID 155988199) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
PubChem CID155988199
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESCCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1CC3(CCN(C(=O)CC4CCCC4)CC3)CO[C@H]21
InChIInChI=1S/C29H41NO6/c1-3-34-23-10-6-9-21-26-22(28(2,36-27(21)23)12-11-25(32)33)18-29(19-35-26)13-15-30(16-14-29)24(31)17-20-7-4-5-8-20/h6,9-10,20,22,26H,3-5,7-8,11-19H2,1-2H3,(H,32,33)/t22-,26+,28+/m0/s1
InChIKeyUESRWNLBTQHJOJ-QBMXVRPASA-N
XLogP5.37
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 110167478
3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 155988196
5-[(4aS,5S,10bS)-5-methyl-5-(4-methylpent-3-enyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-7-yl]oxypentanoic acid
CID 110145058
[(4aS,10bS)-7-ethoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 110142587
3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161475
3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161147
tert-butyl (4aS,5R,10bS)-7-ethoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145541
3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161119
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 155987278
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 110142641
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
CID 110142618
2-cyclopentyl-1-[(3S)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418347

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (CID 155988199) is 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1CC3(CCN(C(=O)CC4CCCC4)CC3)CO[C@H]21.
What is the InChIKey of 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The InChIKey is UESRWNLBTQHJOJ-QBMXVRPASA-N. The full InChI is InChI=1S/C29H41NO6/c1-3-34-23-10-6-9-21-26-22(28(2,36-27(21)23)12-11-25(32)33)18-29(19-35-26)13-15-30(16-14-29)24(31)17-20-7-4-5-8-20/h6,9-10,20,22,26H,3-5,7-8,11-19H2,1-2H3,(H,32,33)/t22-,26+,28+/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid has a molecular weight of 499.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 155988199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).