[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

C24H26O12 — CID 102497697

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 102497697) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 102497697
• Molecular Formula: C24H26O12
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.14
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc([C@@H]2CC(=O)c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3O2)cc1O
• InChI: InChI=1S/C24H26O12/c1-10(25)33-9-18-19(28)21(30)22(31)24(36-18)35-16-6-4-12-13(26)8-17(34-23(12)20(16)29)11-3-5-15(32-2)14(27)7-11/h3-7,17-19,21-22,24,27-31H,8-9H2,1-2H3/t17-,18+,19+,21-,22+,24+/m0/s1
• InChIKey: BQZBPAFALHFIMA-SVIGZXAFSA-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,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate (CID 102497697) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate is COc1ccc([C@@H]2CC(=O)c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3O2)cc1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is BQZBPAFALHFIMA-SVIGZXAFSA-N. The full InChI is InChI=1S/C24H26O12/c1-10(25)33-9-18-19(28)21(30)22(31)24(36-18)35-16-6-4-12-13(26)8-17(34-23(12)20(16)29)11-3-5-15(32-2)14(27)7-11/h3-7,17-19,21-22,24,27-31H,8-9H2,1-2H3/t17-,18+,19+,21-,22+,24+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-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,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102497697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).