[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

C32H36O18 — CID 11072558

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 11072558) has the molecular formula C32H36O18 and a molecular weight of 708.62 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
• PubChem CID: 11072558
• Molecular Formula: C32H36O18
• Molecular Weight: 708.62 g/mol
• Exact Mass: 708.19
• IUPAC Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3ccc(=O)oc3c2)O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H36O18/c1-14(33)42-23-12-40-31(29(46-18(5)37)27(23)44-16(3)35)41-13-24-26(43-15(2)34)28(45-17(4)36)30(47-19(6)38)32(50-24)48-21-9-7-20-8-10-25(39)49-22(20)11-21/h7-11,23-24,26-32H,12-13H2,1-6H3/t23-,24-,26-,27+,28+,29-,30-,31+,32-/m1/s1
• InChIKey: WWGRSIJCRGQKOU-GAPKNSBLSA-N
• XLogP: 0.86
• TPSA: 224.93 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.62
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (CID 11072558) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

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

The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3ccc(=O)oc3c2)O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is WWGRSIJCRGQKOU-GAPKNSBLSA-N. The full InChI is InChI=1S/C32H36O18/c1-14(33)42-23-12-40-31(29(46-18(5)37)27(23)44-16(3)35)41-13-24-26(43-15(2)34)28(45-17(4)36)30(47-19(6)38)32(50-24)48-21-9-7-20-8-10-25(39)49-22(20)11-21/h7-11,23-24,26-32H,12-13H2,1-6H3/t23-,24-,26-,27+,28+,29-,30-,31+,32-/m1/s1.

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

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 708.62 g/mol, XLogP of 0.86, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 11072558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).