6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

C23H24N2O8S — CID 69263066

IUPAC6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCn1nc(O[C@@H]2C3=C(C=CC(S(=O)(=O)c4cccc(O)c4)C3=O)OC(C)(C)[C@@]2(C)O)ccc1=O
InChIInChI=1S/C23H24N2O8S/c1-22(2)23(3,29)21(32-17-10-11-18(27)25(4)24-17)19-15(33-22)8-9-16(20(19)28)34(30,31)14-7-5-6-13(26)12-14/h5-12,16,21,26,29H,1-4H3/t16?,21-,23+/m1/s1
InChIKeyRNRJDQNSMFOMEG-OSZJVERNSA-N
MW488.52 g/mol
LogP1.03
Rot. Bonds4

About 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 69263066) has the molecular formula C23H24N2O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
PubChem CID69263066
Molecular FormulaC23H24N2O8S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCn1nc(O[C@@H]2C3=C(C=CC(S(=O)(=O)c4cccc(O)c4)C3=O)OC(C)(C)[C@@]2(C)O)ccc1=O
InChIInChI=1S/C23H24N2O8S/c1-22(2)23(3,29)21(32-17-10-11-18(27)25(4)24-17)19-15(33-22)8-9-16(20(19)28)34(30,31)14-7-5-6-13(26)12-14/h5-12,16,21,26,29H,1-4H3/t16?,21-,23+/m1/s1
InChIKeyRNRJDQNSMFOMEG-OSZJVERNSA-N
XLogP1.03
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (CID 69263066) is 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is Cn1nc(O[C@@H]2C3=C(C=CC(S(=O)(=O)c4cccc(O)c4)C3=O)OC(C)(C)[C@@]2(C)O)ccc1=O.
What is the InChIKey of 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is RNRJDQNSMFOMEG-OSZJVERNSA-N. The full InChI is InChI=1S/C23H24N2O8S/c1-22(2)23(3,29)21(32-17-10-11-18(27)25(4)24-17)19-15(33-22)8-9-16(20(19)28)34(30,31)14-7-5-6-13(26)12-14/h5-12,16,21,26,29H,1-4H3/t16?,21-,23+/m1/s1.
What are the key properties of 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 488.52 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 69263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).