4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid

C23H20O13 — CID 74977668

IUPAC4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC1C(O)C(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)OC(C(=O)O)C1O
InChIInChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)
InChIKeyODVPGHBKUZXZJN-UHFFFAOYSA-N
MW504.40 g/mol
LogP0.42
Rot. Bonds5

About 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid

4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 74977668) has the molecular formula C23H20O13 and a molecular weight of 504.40 g/mol. Its IUPAC name is 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
PubChem CID74977668
Molecular FormulaC23H20O13
Molecular Weight504.40 g/mol
Exact Mass504.09
IUPAC Name4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC1C(O)C(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)OC(C(=O)O)C1O
InChIInChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)
InChIKeyODVPGHBKUZXZJN-UHFFFAOYSA-N
XLogP0.42
TPSA213.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-6-[2-[(2S,3R,4S,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162850053
[(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11734548
[4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 85356172
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162886031
(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163004123
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 74977525
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102402321
(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 5323551
(3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70698919
(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 162856004
(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
CID 71563190

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid (CID 74977668) is 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid is CC(=O)OC1C(O)C(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)OC(C(=O)O)C1O.
What is the InChIKey of 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ODVPGHBKUZXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32).
What are the key properties of 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid?
4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 504.40 g/mol, XLogP of 0.42, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 74977668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).