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

C33H34O17 — CID 71460054

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71460054) has the molecular formula C33H34O17 and a molecular weight of 702.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 71460054
• Molecular Formula: C33H34O17
• Molecular Weight: 702.62 g/mol
• Exact Mass: 702.18
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H34O17/c1-14(34)42-12-25-29(46-15(2)35)31(47-16(3)36)32(48-17(4)37)33(50-25)49-23-10-21-19(9-22(23)39-5)26(38)20(11-43-21)18-8-24(40-6)28-30(27(18)41-7)45-13-44-28/h8-11,25,29,31-33H,12-13H2,1-7H3/t25-,29-,31+,32-,33?/m1/s1
• InChIKey: FZMZKGCOVXYPAW-XODNAZTOSA-N
• XLogP: 2.68
• TPSA: 200.02 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 71460054) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is FZMZKGCOVXYPAW-XODNAZTOSA-N. The full InChI is InChI=1S/C33H34O17/c1-14(34)42-12-25-29(46-15(2)35)31(47-16(3)36)32(48-17(4)37)33(50-25)49-23-10-21-19(9-22(23)39-5)26(38)20(11-43-21)18-8-24(40-6)28-30(27(18)41-7)45-13-44-28/h8-11,25,29,31-33H,12-13H2,1-7H3/t25-,29-,31+,32-,33?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 702.62 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71460054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).