6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one

C23H23NO6 — CID 139301733

IUPAC6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one
SMILESCC(=O)c1c(O)c(CN2CCC(O)CC2)c2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C23H23NO6/c1-13(25)19-21(28)16(12-24-9-7-15(26)8-10-24)23-20(22(19)29)17(27)11-18(30-23)14-5-3-2-4-6-14/h2-6,11,15,26,28-29H,7-10,12H2,1H3
InChIKeyNNFADMGVRGEOLI-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.03
Rot. Bonds4

About 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one

6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one (PubChem CID 139301733) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one
PubChem CID139301733
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one
SMILESCC(=O)c1c(O)c(CN2CCC(O)CC2)c2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C23H23NO6/c1-13(25)19-21(28)16(12-24-9-7-15(26)8-10-24)23-20(22(19)29)17(27)11-18(30-23)14-5-3-2-4-6-14/h2-6,11,15,26,28-29H,7-10,12H2,1H3
InChIKeyNNFADMGVRGEOLI-UHFFFAOYSA-N
XLogP3.03
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The IUPAC name of 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one (CID 139301733) is 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The canonical SMILES for 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one is CC(=O)c1c(O)c(CN2CCC(O)CC2)c2oc(-c3ccccc3)cc(=O)c2c1O.
What is the InChIKey of 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The InChIKey is NNFADMGVRGEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13(25)19-21(28)16(12-24-9-7-15(26)8-10-24)23-20(22(19)29)17(27)11-18(30-23)14-5-3-2-4-6-14/h2-6,11,15,26,28-29H,7-10,12H2,1H3.
What are the key properties of 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one?
6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one has a molecular weight of 409.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 139301733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).