4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one

C24H26NO5+ — CID 9444312

IUPAC4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(=O)oc2cc1O
InChIInChI=1S/C24H25NO5/c1-2-15-10-18-17(12-24(27)30-22(18)13-20(15)26)14-25-7-3-4-19(25)16-5-6-21-23(11-16)29-9-8-28-21/h5-6,10-13,19,26H,2-4,7-9,14H2,1H3/p+1/t19-/m0/s1
InChIKeyARLXODPHSWPOAS-IBGZPJMESA-O
MW408.47 g/mol
LogP2.75
Rot. Bonds4

About 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one

4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 9444312) has the molecular formula C24H26NO5+ and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID9444312
Molecular FormulaC24H26NO5+
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(=O)oc2cc1O
InChIInChI=1S/C24H25NO5/c1-2-15-10-18-17(12-24(27)30-22(18)13-20(15)26)14-25-7-3-4-19(25)16-5-6-21-23(11-16)29-9-8-28-21/h5-6,10-13,19,26H,2-4,7-9,14H2,1H3/p+1/t19-/m0/s1
InChIKeyARLXODPHSWPOAS-IBGZPJMESA-O
XLogP2.75
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9435050
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
6-ethyl-7-hydroxy-4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]chromen-2-one
CID 9000442
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7198627
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
ethyl 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8709559
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
CID 32732791
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one (CID 9444312) is 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is ARLXODPHSWPOAS-IBGZPJMESA-O. The full InChI is InChI=1S/C24H25NO5/c1-2-15-10-18-17(12-24(27)30-22(18)13-20(15)26)14-25-7-3-4-19(25)16-5-6-21-23(11-16)29-9-8-28-21/h5-6,10-13,19,26H,2-4,7-9,14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 408.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 9444312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).