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

C15H16O11 — CID 162821885

IUPAC3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(O)c1O
InChIInChI=1S/C15H16O11/c16-3-7-9(18)11(20)13(22)15(26-7)24-4-1-5(17)8-6(2-4)25-14(23)12(21)10(8)19/h1-2,7,9,11,13,15-22H,3H2/t7-,9-,11+,13-,15+/m1/s1
InChIKeyLPYJYRDRFUZSOI-IQGOWDHVSA-N
MW372.28 g/mol
LogP-1.91
Rot. Bonds3

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

3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 162821885) has the molecular formula C15H16O11 and a molecular weight of 372.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID162821885
Molecular FormulaC15H16O11
Molecular Weight372.28 g/mol
Exact Mass372.07
IUPAC Name3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(O)c1O
InChIInChI=1S/C15H16O11/c16-3-7-9(18)11(20)13(22)15(26-7)24-4-1-5(17)8-6(2-4)25-14(23)12(21)10(8)19/h1-2,7,9,11,13,15-22H,3H2/t7-,9-,11+,13-,15+/m1/s1
InChIKeyLPYJYRDRFUZSOI-IQGOWDHVSA-N
XLogP-1.91
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.28
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 134859403
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
5-hydroxy-2-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 10121947
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162956924
1,8-dihydroxy-5-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 162871379
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 162821885) is 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is O=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is LPYJYRDRFUZSOI-IQGOWDHVSA-N. The full InChI is InChI=1S/C15H16O11/c16-3-7-9(18)11(20)13(22)15(26-7)24-4-1-5(17)8-6(2-4)25-14(23)12(21)10(8)19/h1-2,7,9,11,13,15-22H,3H2/t7-,9-,11+,13-,15+/m1/s1.
What are the key properties of 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 372.28 g/mol, XLogP of -1.91, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 162821885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).