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

C32H32O15 — CID 99649210

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

[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 99649210) has the molecular formula C32H32O15 and a molecular weight of 656.59 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 99649210
• Molecular Formula: C32H32O15
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.17
• IUPAC Name: [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
• InChI: InChI=1S/C32H32O15/c1-15(33)40-14-26-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-26)46-22-11-24-27(25(12-22)42-16(2)34)28(38)23(13-41-24)20-7-9-21(39-6)10-8-20/h7-13,26,29-32H,14H2,1-6H3/t26-,29+,30-,31-,32+/m0/s1
• InChIKey: XHCIZLWHEPIQDR-HPVJBMGRSA-N
• XLogP: 2.86
• TPSA: 189.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 99649210) is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1.

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

The InChIKey is XHCIZLWHEPIQDR-HPVJBMGRSA-N. The full InChI is InChI=1S/C32H32O15/c1-15(33)40-14-26-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-26)46-22-11-24-27(25(12-22)42-16(2)34)28(38)23(13-41-24)20-7-9-21(39-6)10-8-20/h7-13,26,29-32H,14H2,1-6H3/t26-,29+,30-,31-,32+/m0/s1.

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

[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 656.59 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 99649210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).