(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one

C14H18NO5+ — CID 7038493

IUPAC(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[NH+]1CCOCC1
InChIInChI=1S/C14H17NO5/c1-17-10-4-3-9-11(12(10)18-2)14(16)20-13(9)15-5-7-19-8-6-15/h3-4,13H,5-8H2,1-2H3/p+1/t13-/m0/s1
InChIKeyFIKHXMYWYPVKNH-ZDUSSCGKSA-O
MW280.30 g/mol
LogP-0.21
Rot. Bonds3

About (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one (PubChem CID 7038493) has the molecular formula C14H18NO5+ and a molecular weight of 280.30 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one
PubChem CID7038493
Molecular FormulaC14H18NO5+
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[NH+]1CCOCC1
InChIInChI=1S/C14H17NO5/c1-17-10-4-3-9-11(12(10)18-2)14(16)20-13(9)15-5-7-19-8-6-15/h3-4,13H,5-8H2,1-2H3/p+1/t13-/m0/s1
InChIKeyFIKHXMYWYPVKNH-ZDUSSCGKSA-O
XLogP-0.21
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711
3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763394
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one (CID 7038493) is (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2[NH+]1CCOCC1.
What is the InChIKey of (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one?
The InChIKey is FIKHXMYWYPVKNH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H17NO5/c1-17-10-4-3-9-11(12(10)18-2)14(16)20-13(9)15-5-7-19-8-6-15/h3-4,13H,5-8H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one has a molecular weight of 280.30 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 7038493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).