[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

C24H26O12 — CID 162992450

About [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 162992450) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 162992450
• Molecular Formula: C24H26O12
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.14
• IUPAC Name: [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)ccc1O
• InChI: InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23-,24+/m0/s1
• InChIKey: GPCKIXOOCSOBEC-CFQJKUNASA-N
• XLogP: 0.56
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate (CID 162992450) is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate is COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)ccc1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is GPCKIXOOCSOBEC-CFQJKUNASA-N. The full InChI is InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23-,24+/m0/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 506.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162992450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).