5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C21H20O11 — CID 162910548

IUPAC5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2OC2OC(CO)C(O)C(O)C2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-4-8(23)1-2-10(13)14-6-12(26)17-11(25)3-9(24)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2
InChIKeyZKEKDTIKFVCKMW-UHFFFAOYSA-N
MW448.38 g/mol
LogP-0.24
Rot. Bonds4

About 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162910548) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID162910548
Molecular FormulaC21H20O11
Molecular Weight448.38 g/mol
Exact Mass448.10
IUPAC Name5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2OC2OC(CO)C(O)C(O)C2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-4-8(23)1-2-10(13)14-6-12(26)17-11(25)3-9(24)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2
InChIKeyZKEKDTIKFVCKMW-UHFFFAOYSA-N
XLogP-0.24
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
CID 162933050
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
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-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
5-hydroxy-7-methoxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 6018900
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 74977752
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-[4,5-dihydroxy-2-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163037363
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
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 166738228
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162976465

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 162910548) is 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=c1cc(-c2ccc(O)cc2OC2OC(CO)C(O)C(O)C2O)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is ZKEKDTIKFVCKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-4-8(23)1-2-10(13)14-6-12(26)17-11(25)3-9(24)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2.
What are the key properties of 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 448.38 g/mol, XLogP of -0.24, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162910548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).