(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid

C23H22O12 — CID 162924415

About (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 162924415) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
• PubChem CID: 162924415
• Molecular Formula: C23H22O12
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.11
• IUPAC Name: (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
• SMILES: COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
• InChI: InChI=1S/C23H22O12/c1-31-19-14(34-23-18(28)17(27)20(32-2)21(35-23)22(29)30)8-13-15(16(19)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-18,20-21,23-24,26-28H,1-2H3,(H,29,30)/t17-,18-,20+,21+,23-/m1/s1
• InChIKey: WFOFYMMSGCPQBC-GHJIKITLSA-N
• XLogP: 0.80
• TPSA: 185.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid (CID 162924415) is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid is COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid?

The InChIKey is WFOFYMMSGCPQBC-GHJIKITLSA-N. The full InChI is InChI=1S/C23H22O12/c1-31-19-14(34-23-18(28)17(27)20(32-2)21(35-23)22(29)30)8-13-15(16(19)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-18,20-21,23-24,26-28H,1-2H3,(H,29,30)/t17-,18-,20+,21+,23-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 490.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 162924415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).