(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

C22H24O9 — CID 166662191

IUPAC(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OC4CC(O)CC(CO)O4)cc3O2)cc1O
InChIInChI=1S/C22H24O9/c1-28-18-3-2-11(4-15(18)25)19-9-17(27)22-16(26)7-13(8-20(22)31-19)29-21-6-12(24)5-14(10-23)30-21/h2-4,7-8,12,14,19,21,23-26H,5-6,9-10H2,1H3/t12?,14?,19-,21?/m0/s1
InChIKeyJTEGPJZQDFKXOL-WYRRQKIISA-N
MW432.43 g/mol
LogP2.05
Rot. Bonds5

About (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 166662191) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID166662191
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OC4CC(O)CC(CO)O4)cc3O2)cc1O
InChIInChI=1S/C22H24O9/c1-28-18-3-2-11(4-15(18)25)19-9-17(27)22-16(26)7-13(8-20(22)31-19)29-21-6-12(24)5-14(10-23)30-21/h2-4,7-8,12,14,19,21,23-26H,5-6,9-10H2,1H3/t12?,14?,19-,21?/m0/s1
InChIKeyJTEGPJZQDFKXOL-WYRRQKIISA-N
XLogP2.05
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 166662191) is (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC4CC(O)CC(CO)O4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is JTEGPJZQDFKXOL-WYRRQKIISA-N. The full InChI is InChI=1S/C22H24O9/c1-28-18-3-2-11(4-15(18)25)19-9-17(27)22-16(26)7-13(8-20(22)31-19)29-21-6-12(24)5-14(10-23)30-21/h2-4,7-8,12,14,19,21,23-26H,5-6,9-10H2,1H3/t12?,14?,19-,21?/m0/s1.
What are the key properties of (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 432.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166662191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).