3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

C19H26NO3+ — CID 7481667

IUPAC3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCCc1c(C)c2ccc(O)c(C[NH+]3CCC[C@@H](C)C3)c2oc1=O
InChIInChI=1S/C19H25NO3/c1-4-14-13(3)15-7-8-17(21)16(18(15)23-19(14)22)11-20-9-5-6-12(2)10-20/h7-8,12,21H,4-6,9-11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyFNZSPKDCKZZAME-GFCCVEGCSA-O
MW316.42 g/mol
LogP2.18
Rot. Bonds3

About 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 7481667) has the molecular formula C19H26NO3+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID7481667
Molecular FormulaC19H26NO3+
Molecular Weight316.42 g/mol
Exact Mass316.19
IUPAC Name3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCCc1c(C)c2ccc(O)c(C[NH+]3CCC[C@@H](C)C3)c2oc1=O
InChIInChI=1S/C19H25NO3/c1-4-14-13(3)15-7-8-17(21)16(18(15)23-19(14)22)11-20-9-5-6-12(2)10-20/h7-8,12,21H,4-6,9-11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyFNZSPKDCKZZAME-GFCCVEGCSA-O
XLogP2.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (CID 7481667) is 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is CCc1c(C)c2ccc(O)c(C[NH+]3CCC[C@@H](C)C3)c2oc1=O.
What is the InChIKey of 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is FNZSPKDCKZZAME-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H25NO3/c1-4-14-13(3)15-7-8-17(21)16(18(15)23-19(14)22)11-20-9-5-6-12(2)10-20/h7-8,12,21H,4-6,9-11H2,1-3H3/p+1/t12-/m1/s1.
What are the key properties of 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 316.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 7481667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).