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

C24H32ClNO4 — CID 110142681

IUPAC[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)C4CCOCC4)CC3)C[C@@H]21
InChIInChI=1S/C24H32ClNO4/c1-23(2)19-14-24(15-29-21(19)18-13-17(25)3-4-20(18)30-23)7-9-26(10-8-24)22(27)16-5-11-28-12-6-16/h3-4,13,16,19,21H,5-12,14-15H2,1-2H3/t19-,21+/m0/s1
InChIKeyXHXJJEAAZSSTBD-PZJWPPBQSA-N
MW433.98 g/mol
LogP4.62
Rot. Bonds1

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

[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone (PubChem CID 110142681) has the molecular formula C24H32ClNO4 and a molecular weight of 433.98 g/mol. Its IUPAC name is [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone
PubChem CID110142681
Molecular FormulaC24H32ClNO4
Molecular Weight433.98 g/mol
Exact Mass433.20
IUPAC Name[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)C4CCOCC4)CC3)C[C@@H]21
InChIInChI=1S/C24H32ClNO4/c1-23(2)19-14-24(15-29-21(19)18-13-17(25)3-4-20(18)30-23)7-9-26(10-8-24)22(27)16-5-11-28-12-6-16/h3-4,13,16,19,21H,5-12,14-15H2,1-2H3/t19-,21+/m0/s1
InChIKeyXHXJJEAAZSSTBD-PZJWPPBQSA-N
XLogP4.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone (CID 110142681) is [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone is CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)C4CCOCC4)CC3)C[C@@H]21.
What is the InChIKey of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone?
The InChIKey is XHXJJEAAZSSTBD-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H32ClNO4/c1-23(2)19-14-24(15-29-21(19)18-13-17(25)3-4-20(18)30-23)7-9-26(10-8-24)22(27)16-5-11-28-12-6-16/h3-4,13,16,19,21H,5-12,14-15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone?
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone has a molecular weight of 433.98 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 110142681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).