[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C42H36O15 — CID 162397105

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162397105) has the molecular formula C42H36O15 and a molecular weight of 780.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162397105
• Molecular Formula: C42H36O15
• Molecular Weight: 780.74 g/mol
• Exact Mass: 780.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc5c(c4)OC(c4ccccc4)(c4ccccc4)O5)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H36O15/c1-22(43)49-21-36-38(50-23(2)44)39(51-24(3)45)40(52-25(4)46)41(55-36)53-29-18-30(47)37-31(48)20-33(54-35(37)19-29)26-15-16-32-34(17-26)57-42(56-32,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,36,38-41,47H,21H2,1-4H3/t36-,38-,39+,40-,41-/m1/s1
• InChIKey: GAKUJPYVLZPERP-HXBMFNGISA-N
• XLogP: 5.30
• TPSA: 192.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 162397105) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc5c(c4)OC(c4ccccc4)(c4ccccc4)O5)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is GAKUJPYVLZPERP-HXBMFNGISA-N. The full InChI is InChI=1S/C42H36O15/c1-22(43)49-21-36-38(50-23(2)44)39(51-24(3)45)40(52-25(4)46)41(55-36)53-29-18-30(47)37-31(48)20-33(54-35(37)19-29)26-15-16-32-34(17-26)57-42(56-32,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,36,38-41,47H,21H2,1-4H3/t36-,38-,39+,40-,41-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 780.74 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162397105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).