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

C20H25Cl2NO3 — CID 139526268

IUPAC2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)CCl)CC3)CC21
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
InChIKeyIZSRWDPPEFDFOH-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.44
Rot. Bonds1

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

2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone (PubChem CID 139526268) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone
PubChem CID139526268
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Name2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)CCl)CC3)CC21
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
InChIKeyIZSRWDPPEFDFOH-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone (CID 139526268) is 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)CCl)CC3)CC21.
What is the InChIKey of 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone?
The InChIKey is IZSRWDPPEFDFOH-UHFFFAOYSA-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.
What are the key properties of 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone?
2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone 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 2-chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 139526268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).