6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one

C17H20O8 — CID 127048095

IUPAC6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3oc(=O)cc(C)c3c2)O[C@@H]1CO
InChIInChI=1S/C17H20O8/c1-8-5-13(19)24-11-4-3-9(6-10(8)11)23-17-15(21)14(20)16(22-2)12(7-18)25-17/h3-6,12,14-18,20-21H,7H2,1-2H3/t12-,14-,15-,16-,17-/m1/s1
InChIKeyOHEAUBGDQSRSKJ-LMHBHQSJSA-N
MW352.34 g/mol
LogP-0.07
Rot. Bonds4

About 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one

6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 127048095) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one
PubChem CID127048095
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3oc(=O)cc(C)c3c2)O[C@@H]1CO
InChIInChI=1S/C17H20O8/c1-8-5-13(19)24-11-4-3-9(6-10(8)11)23-17-15(21)14(20)16(22-2)12(7-18)25-17/h3-6,12,14-18,20-21H,7H2,1-2H3/t12-,14-,15-,16-,17-/m1/s1
InChIKeyOHEAUBGDQSRSKJ-LMHBHQSJSA-N
XLogP-0.07
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 14961341
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671
7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 71307163
7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 101245300
7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 101245298
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 95162696
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 124933662
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
N-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124934536

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one (CID 127048095) is 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one is CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3oc(=O)cc(C)c3c2)O[C@@H]1CO.
What is the InChIKey of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one?
The InChIKey is OHEAUBGDQSRSKJ-LMHBHQSJSA-N. The full InChI is InChI=1S/C17H20O8/c1-8-5-13(19)24-11-4-3-9(6-10(8)11)23-17-15(21)14(20)16(22-2)12(7-18)25-17/h3-6,12,14-18,20-21H,7H2,1-2H3/t12-,14-,15-,16-,17-/m1/s1.
What are the key properties of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one?
6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 352.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 127048095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).