[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate

C30H30O14 — CID 162855222

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162855222) has the molecular formula C30H30O14 and a molecular weight of 614.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162855222
• Molecular Formula: C30H30O14
• Molecular Weight: 614.56 g/mol
• Exact Mass: 614.16
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2coc3c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(O)ccc3c2=O)cc1
• InChI: InChI=1S/C30H30O14/c1-14(31)38-13-23-27(40-15(2)32)28(41-16(3)33)29(42-17(4)34)30(43-23)44-26-22(35)11-10-20-24(36)21(12-39-25(20)26)18-6-8-19(37-5)9-7-18/h6-12,23,27-30,35H,13H2,1-5H3/t23-,27-,28+,29-,30+/m1/s1
• InChIKey: UBXSYQDOFIYMHL-LJIDESGUSA-N
• XLogP: 2.64
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate (CID 162855222) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(-c2coc3c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(O)ccc3c2=O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is UBXSYQDOFIYMHL-LJIDESGUSA-N. The full InChI is InChI=1S/C30H30O14/c1-14(31)38-13-23-27(40-15(2)32)28(41-16(3)33)29(42-17(4)34)30(43-23)44-26-22(35)11-10-20-24(36)21(12-39-25(20)26)18-6-8-19(37-5)9-7-18/h6-12,23,27-30,35H,13H2,1-5H3/t23-,27-,28+,29-,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 614.56 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162855222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).