(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one

C20H19N3O6 — CID 162665265

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C)nn4)cc3O2)cc1O
InChIInChI=1S/C20H19N3O6/c1-23-9-12(21-22-23)10-28-13-6-15(25)20-16(26)8-18(29-19(20)7-13)11-3-4-17(27-2)14(24)5-11/h3-7,9,18,24-25H,8,10H2,1-2H3/t18-/m0/s1
InChIKeyZYOHCZGCOOYMJM-SFHVURJKSA-N
MW397.39 g/mol
LogP2.52
Rot. Bonds5

About (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162665265) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
PubChem CID162665265
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C)nn4)cc3O2)cc1O
InChIInChI=1S/C20H19N3O6/c1-23-9-12(21-22-23)10-28-13-6-15(25)20-16(26)8-18(29-19(20)7-13)11-3-4-17(27-2)14(24)5-11/h3-7,9,18,24-25H,8,10H2,1-2H3/t18-/m0/s1
InChIKeyZYOHCZGCOOYMJM-SFHVURJKSA-N
XLogP2.52
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (CID 162665265) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is ZYOHCZGCOOYMJM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-23-9-12(21-22-23)10-28-13-6-15(25)20-16(26)8-18(29-19(20)7-13)11-3-4-17(27-2)14(24)5-11/h3-7,9,18,24-25H,8,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 397.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-methyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162665265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).