benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium

C23H26NO4+ — CID 6991924

IUPACbenzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
SMILESC[NH+](Cc1ccccc1)C[C@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C23H25NO4/c1-24(13-16-6-3-2-4-7-16)14-17(25)15-27-18-10-11-20-19-8-5-9-21(19)23(26)28-22(20)12-18/h2-4,6-7,10-12,17,25H,5,8-9,13-15H2,1H3/p+1/t17-/m0/s1
InChIKeyCFROOZARMPHJFP-KRWDZBQOSA-O
MW380.46 g/mol
LogP1.74
Rot. Bonds7

About benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium

benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium (PubChem CID 6991924) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
PubChem CID6991924
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Namebenzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
SMILESC[NH+](Cc1ccccc1)C[C@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C23H25NO4/c1-24(13-16-6-3-2-4-7-16)14-17(25)15-27-18-10-11-20-19-8-5-9-21(19)23(26)28-22(20)12-18/h2-4,6-7,10-12,17,25H,5,8-9,13-15H2,1H3/p+1/t17-/m0/s1
InChIKeyCFROOZARMPHJFP-KRWDZBQOSA-O
XLogP1.74
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium with MolForge

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Related Compounds

7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
7-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335952
7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335954
7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 29133288
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983179
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium?
The IUPAC name of benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium (CID 6991924) is benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium.
What is the SMILES notation for benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium?
The canonical SMILES for benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium is C[NH+](Cc1ccccc1)C[C@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium?
The InChIKey is CFROOZARMPHJFP-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H25NO4/c1-24(13-16-6-3-2-4-7-16)14-17(25)15-27-18-10-11-20-19-8-5-9-21(19)23(26)28-22(20)12-18/h2-4,6-7,10-12,17,25H,5,8-9,13-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium?
benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium has a molecular weight of 380.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium is sourced from PubChem (CID 6991924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).