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

C20H25Cl2NO3 — CID 154975913

IUPAC1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CCl)CC3)C[C@@H]21
InChIInChI=1S/C20H25Cl2NO3/c1-19(2)15-10-20(5-7-23(8-6-20)17(24)11-21)12-25-18(15)14-9-13(22)3-4-16(14)26-19/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyIZSRWDPPEFDFOH-MAUKXSAKSA-N
MW398.33 g/mol
LogP4.44
Rot. Bonds1

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

1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone (PubChem CID 154975913) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone
PubChem CID154975913
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Name1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CCl)CC3)C[C@@H]21
InChIInChI=1S/C20H25Cl2NO3/c1-19(2)15-10-20(5-7-23(8-6-20)17(24)11-21)12-25-18(15)14-9-13(22)3-4-16(14)26-19/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyIZSRWDPPEFDFOH-MAUKXSAKSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone?
The IUPAC name of 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone (CID 154975913) is 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone?
The canonical SMILES for 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone is CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CCl)CC3)C[C@@H]21.
What is the InChIKey of 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone?
The InChIKey is IZSRWDPPEFDFOH-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-19(2)15-10-20(5-7-23(8-6-20)17(24)11-21)12-25-18(15)14-9-13(22)3-4-16(14)26-19/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone?
1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone has a molecular weight of 398.33 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone is sourced from PubChem (CID 154975913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).