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

C33H49NO7 — CID 110145058

IUPAC5-[(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
SMILESCC(C)=CCC[C@]1(C)Oc2c(OCCCCC(=O)O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21
InChIInChI=1S/C33H49NO7/c1-23(2)11-10-15-32(6)25-21-33(16-18-34(19-17-33)30(37)41-31(3,4)5)22-39-28(25)24-12-9-13-26(29(24)40-32)38-20-8-7-14-27(35)36/h9,11-13,25,28H,7-8,10,14-22H2,1-6H3,(H,35,36)/t25-,28+,32-/m0/s1
InChIKeyVBVHPCNITVCSLL-WLIAIIHGSA-N
MW571.76 g/mol
LogP7.31
Rot. Bonds9

About 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

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 (PubChem CID 110145058) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID110145058
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Name5-[(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
SMILESCC(C)=CCC[C@]1(C)Oc2c(OCCCCC(=O)O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21
InChIInChI=1S/C33H49NO7/c1-23(2)11-10-15-32(6)25-21-33(16-18-34(19-17-33)30(37)41-31(3,4)5)22-39-28(25)24-12-9-13-26(29(24)40-32)38-20-8-7-14-27(35)36/h9,11-13,25,28H,7-8,10,14-22H2,1-6H3,(H,35,36)/t25-,28+,32-/m0/s1
InChIKeyVBVHPCNITVCSLL-WLIAIIHGSA-N
XLogP7.31
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
CID 110145092
tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145094
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 110145034
4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
CID 110154024
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
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
tert-butyl (3S,4aS,5R,10bS)-8-(4-methoxy-4-oxobutoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145023
2-[[(1S,9S,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]acetic acid
CID 110144907
tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145542
tert-butyl (1S,9S,10S,12S,17S)-9-methyl-6-[2-(methylamino)-2-oxoethoxy]-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144905
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC[C@]1(C)Oc2c(OCCCCC(=O)O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VBVHPCNITVCSLL-WLIAIIHGSA-N. The full InChI is InChI=1S/C33H49NO7/c1-23(2)11-10-15-32(6)25-21-33(16-18-34(19-17-33)30(37)41-31(3,4)5)22-39-28(25)24-12-9-13-26(29(24)40-32)38-20-8-7-14-27(35)36/h9,11-13,25,28H,7-8,10,14-22H2,1-6H3,(H,35,36)/t25-,28+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.76 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110145058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).