3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C25H33NO5 — CID 78371843

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CCCC(C)N1CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21
InChIInChI=1S/C25H33NO5/c1-15-4-3-5-16(2)26(15)13-19-21(27)8-7-18-24(28)20(14-31-25(18)19)17-6-9-22-23(12-17)30-11-10-29-22/h6,9,12,14-16,18-19,21,25,27H,3-5,7-8,10-11,13H2,1-2H3
InChIKeyIYJPDCLZEUXDFL-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.42
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78371843) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78371843
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CCCC(C)N1CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21
InChIInChI=1S/C25H33NO5/c1-15-4-3-5-16(2)26(15)13-19-21(27)8-7-18-24(28)20(14-31-25(18)19)17-6-9-22-23(12-17)30-11-10-29-22/h6,9,12,14-16,18-19,21,25,27H,3-5,7-8,10-11,13H2,1-2H3
InChIKeyIYJPDCLZEUXDFL-UHFFFAOYSA-N
XLogP3.42
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78371843) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1CCCC(C)N1CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is IYJPDCLZEUXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-15-4-3-5-16(2)26(15)13-19-21(27)8-7-18-24(28)20(14-31-25(18)19)17-6-9-22-23(12-17)30-11-10-29-22/h6,9,12,14-16,18-19,21,25,27H,3-5,7-8,10-11,13H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 427.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78371843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).