[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate

C23H22O13 — CID 132547650

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate (PubChem CID 132547650) has the molecular formula C23H22O13 and a molecular weight of 506.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate
• PubChem CID: 132547650
• Molecular Formula: C23H22O13
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.11
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate
• SMILES: COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](COC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1
• InChI: InChI=1S/C23H22O13/c1-32-11-6-12(25)15-13(7-11)34-20(9-2-4-10(24)5-3-9)21(17(15)27)36-22-19(29)18(28)16(26)14(35-22)8-33-23(30)31/h2-7,14,16,18-19,22,24-26,28-29H,8H2,1H3,(H,30,31)/t14-,16-,18+,19-,22+/m1/s1
• InChIKey: CGJYBQUEMYZEEM-LFXZADKFSA-N
• XLogP: 0.76
• TPSA: 205.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate (CID 132547650) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate is COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](COC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate?

The InChIKey is CGJYBQUEMYZEEM-LFXZADKFSA-N. The full InChI is InChI=1S/C23H22O13/c1-32-11-6-12(25)15-13(7-11)34-20(9-2-4-10(24)5-3-9)21(17(15)27)36-22-19(29)18(28)16(26)14(35-22)8-33-23(30)31/h2-7,14,16,18-19,22,24-26,28-29H,8H2,1H3,(H,30,31)/t14-,16-,18+,19-,22+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate has a molecular weight of 506.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 132547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).