2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C19H22O9 — CID 162919267

IUPAC2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C19H22O9/c1-8(21)3-10-5-11(6-13-15(10)12(22)4-9(2)26-13)27-19-18(25)17(24)16(23)14(7-20)28-19/h4-6,14,16-20,23-25H,3,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyAJXNNNQYHIIHLY-IQZDNPOKSA-N
MW394.38 g/mol
LogP-0.59
Rot. Bonds5

About 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162919267) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162919267
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C19H22O9/c1-8(21)3-10-5-11(6-13-15(10)12(22)4-9(2)26-13)27-19-18(25)17(24)16(23)14(7-20)28-19/h4-6,14,16-20,23-25H,3,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyAJXNNNQYHIIHLY-IQZDNPOKSA-N
XLogP-0.59
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162897443
7-hydroxy-2-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14524526
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one
CID 162936895
5-hydroxy-2-methyl-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162874161
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
CID 102120190
5,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162954034
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162919267) is 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c12.
What is the InChIKey of 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is AJXNNNQYHIIHLY-IQZDNPOKSA-N. The full InChI is InChI=1S/C19H22O9/c1-8(21)3-10-5-11(6-13-15(10)12(22)4-9(2)26-13)27-19-18(25)17(24)16(23)14(7-20)28-19/h4-6,14,16-20,23-25H,3,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 394.38 g/mol, XLogP of -0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162919267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).