4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid

C24H26ClNO4 — CID 110144098

IUPAC4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cc1
InChIInChI=1S/C24H26ClNO4/c25-18-7-8-21-19(14-18)22-20(2-1-13-29-22)24(30-21)9-11-26(12-10-24)15-16-3-5-17(6-4-16)23(27)28/h3-8,14,20,22H,1-2,9-13,15H2,(H,27,28)/t20-,22+/m0/s1
InChIKeySLQPUPWFXHZYNB-RBBKRZOGSA-N
MW427.93 g/mol
LogP4.93
Rot. Bonds3

About 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid

4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid (PubChem CID 110144098) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid
PubChem CID110144098
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cc1
InChIInChI=1S/C24H26ClNO4/c25-18-7-8-21-19(14-18)22-20(2-1-13-29-22)24(30-21)9-11-26(12-10-24)15-16-3-5-17(6-4-16)23(27)28/h3-8,14,20,22H,1-2,9-13,15H2,(H,27,28)/t20-,22+/m0/s1
InChIKeySLQPUPWFXHZYNB-RBBKRZOGSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid (CID 110144098) is 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cc1.
What is the InChIKey of 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid?
The InChIKey is SLQPUPWFXHZYNB-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-18-7-8-21-19(14-18)22-20(2-1-13-29-22)24(30-21)9-11-26(12-10-24)15-16-3-5-17(6-4-16)23(27)28/h3-8,14,20,22H,1-2,9-13,15H2,(H,27,28)/t20-,22+/m0/s1.
What are the key properties of 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid?
4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid has a molecular weight of 427.93 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 110144098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).