[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium

C13H14NO6+ — CID 102072650

IUPAC[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
SMILESCOc1cc(O)c2c(C[C@H]([NH3+])C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H13NO6/c1-19-7-4-9(15)12-6(2-8(14)13(17)18)3-11(16)20-10(12)5-7/h3-5,8,15H,2,14H2,1H3,(H,17,18)/p+1/t8-/m0/s1
InChIKeyABRGAJHXKTWNIL-QMMMGPOBSA-O
MW280.26 g/mol
LogP-0.26
Rot. Bonds4

About [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium

[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium (PubChem CID 102072650) has the molecular formula C13H14NO6+ and a molecular weight of 280.26 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
PubChem CID102072650
Molecular FormulaC13H14NO6+
Molecular Weight280.26 g/mol
Exact Mass280.08
IUPAC Name[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
SMILESCOc1cc(O)c2c(C[C@H]([NH3+])C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H13NO6/c1-19-7-4-9(15)12-6(2-8(14)13(17)18)3-11(16)20-10(12)5-7/h3-5,8,15H,2,14H2,1H3,(H,17,18)/p+1/t8-/m0/s1
InChIKeyABRGAJHXKTWNIL-QMMMGPOBSA-O
XLogP-0.26
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072648
(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
CID 142122957
azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 87868002
(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 11349891
8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
CID 45359350
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
4-(chloromethyl)-5,7-dihydroxychromen-2-one
CID 11379152
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
2-benzyl-5-hydroxy-7-methoxychromen-4-one
CID 11822088
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium (CID 102072650) is [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium is COc1cc(O)c2c(C[C@H]([NH3+])C(=O)O)cc(=O)oc2c1.
What is the InChIKey of [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium?
The InChIKey is ABRGAJHXKTWNIL-QMMMGPOBSA-O. The full InChI is InChI=1S/C13H13NO6/c1-19-7-4-9(15)12-6(2-8(14)13(17)18)3-11(16)20-10(12)5-7/h3-5,8,15H,2,14H2,1H3,(H,17,18)/p+1/t8-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium?
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium has a molecular weight of 280.26 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium is sourced from PubChem (CID 102072650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).