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

C24H29ClN2O4 — CID 110142740

IUPAC[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C24H29ClN2O4/c1-14-20(15(2)31-26-14)22(28)27-9-7-24(8-10-27)12-18-21(29-13-24)17-11-16(25)5-6-19(17)30-23(18,3)4/h5-6,11,18,21H,7-10,12-13H2,1-4H3/t18-,21+/m0/s1
InChIKeyHWTADWSTSSWJRL-GHTZIAJQSA-N
MW444.96 g/mol
LogP5.12
Rot. Bonds1

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

[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 110142740) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 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]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID110142740
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C24H29ClN2O4/c1-14-20(15(2)31-26-14)22(28)27-9-7-24(8-10-27)12-18-21(29-13-24)17-11-16(25)5-6-19(17)30-23(18,3)4/h5-6,11,18,21H,7-10,12-13H2,1-4H3/t18-,21+/m0/s1
InChIKeyHWTADWSTSSWJRL-GHTZIAJQSA-N
XLogP5.12
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 110142740) is [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2.
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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is HWTADWSTSSWJRL-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-14-20(15(2)31-26-14)22(28)27-9-7-24(8-10-27)12-18-21(29-13-24)17-11-16(25)5-6-19(17)30-23(18,3)4/h5-6,11,18,21H,7-10,12-13H2,1-4H3/t18-,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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 444.96 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 110142740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).