5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

C25H26O13 — CID 154828302

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC[C@H](O)C(O)C3O)c(O)c12
InChIInChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12?,17?,18?,21?,22?,24?,25?/m0/s1
InChIKeyLDVNKZYMYPZDAI-GGBIRIBISA-N
MW534.47 g/mol
LogP-1.12
Rot. Bonds3

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one (PubChem CID 154828302) has the molecular formula C25H26O13 and a molecular weight of 534.47 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
PubChem CID154828302
Molecular FormulaC25H26O13
Molecular Weight534.47 g/mol
Exact Mass534.14
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC[C@H](O)C(O)C3O)c(O)c12
InChIInChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12?,17?,18?,21?,22?,24?,25?/m0/s1
InChIKeyLDVNKZYMYPZDAI-GGBIRIBISA-N
XLogP-1.12
TPSA230.74 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-1.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577495
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577496
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 95223184
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 20841899
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 5322047
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162813948
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977477
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162839492
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162960652
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162907039
8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162938929

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one (CID 154828302) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC[C@H](O)C(O)C3O)c(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The InChIKey is LDVNKZYMYPZDAI-GGBIRIBISA-N. The full InChI is InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12?,17?,18?,21?,22?,24?,25?/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one has a molecular weight of 534.47 g/mol, XLogP of -1.12, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one is sourced from PubChem (CID 154828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).