[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone

C23H29F2NO4 — CID 110144125

IUPAC[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H29F2NO4/c24-23(25)8-6-15(7-9-23)21(28)26-12-10-22(11-13-26)17-4-2-14-29-19(17)16-3-1-5-18(27)20(16)30-22/h1,3,5,15,17,19,27H,2,4,6-14H2/t17-,19+/m0/s1
InChIKeyOVBKQAUWFWLGOF-PKOBYXMFSA-N
MW421.48 g/mol
LogP4.44
Rot. Bonds1

About [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone

[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 110144125) has the molecular formula C23H29F2NO4 and a molecular weight of 421.48 g/mol. Its IUPAC name is [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID110144125
Molecular FormulaC23H29F2NO4
Molecular Weight421.48 g/mol
Exact Mass421.21
IUPAC Name[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H29F2NO4/c24-23(25)8-6-15(7-9-23)21(28)26-12-10-22(11-13-26)17-4-2-14-29-19(17)16-3-1-5-18(27)20(16)30-22/h1,3,5,15,17,19,27H,2,4,6-14H2/t17-,19+/m0/s1
InChIKeyOVBKQAUWFWLGOF-PKOBYXMFSA-N
XLogP4.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone (CID 110144125) is [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone is O=C(C1CCC(F)(F)CC1)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is OVBKQAUWFWLGOF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H29F2NO4/c24-23(25)8-6-15(7-9-23)21(28)26-12-10-22(11-13-26)17-4-2-14-29-19(17)16-3-1-5-18(27)20(16)30-22/h1,3,5,15,17,19,27H,2,4,6-14H2/t17-,19+/m0/s1.
What are the key properties of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 421.48 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 110144125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).