(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C23H22O13 — CID 154699992

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)cc1O
InChIInChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1
InChIKeyUKBHRTHHHQNBBM-USFRMQJTSA-N
MW506.42 g/mol
LogP0.16
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 154699992) has the molecular formula C23H22O13 and a molecular weight of 506.42 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID154699992
Molecular FormulaC23H22O13
Molecular Weight506.42 g/mol
Exact Mass506.11
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)cc1O
InChIInChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1
InChIKeyUKBHRTHHHQNBBM-USFRMQJTSA-N
XLogP0.16
TPSA205.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
(2S,3S,4S,5R,6S)-6-[5-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169439103
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21309399
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162964433
(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162959707
(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124708186
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970566
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74977626
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
CID 162967035

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 154699992) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)cc1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is UKBHRTHHHQNBBM-USFRMQJTSA-N. The full InChI is InChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 506.42 g/mol, XLogP of 0.16, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).