[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate

C25H28O13 — CID 11295589

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 11295589) has the molecular formula C25H28O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 11295589
• Molecular Formula: C25H28O13
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.15
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate
• SMILES: COc1cc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(=O)oc(C)cc2c1
• InChI: InChI=1S/C25H28O13/c1-11-7-16-8-17(31-6)9-18(20(16)24(30)33-11)37-25-23(36-15(5)29)22(35-14(4)28)21(34-13(3)27)19(38-25)10-32-12(2)26/h7-9,19,21-23,25H,10H2,1-6H3/t19-,21-,22+,23-,25-/m1/s1
• InChIKey: RCEHZBSAVJTUIX-FGBFUVBKSA-N
• XLogP: 1.57
• TPSA: 163.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate (CID 11295589) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate is COc1cc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(=O)oc(C)cc2c1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is RCEHZBSAVJTUIX-FGBFUVBKSA-N. The full InChI is InChI=1S/C25H28O13/c1-11-7-16-8-17(31-6)9-18(20(16)24(30)33-11)37-25-23(36-15(5)29)22(35-14(4)28)21(34-13(3)27)19(38-25)10-32-12(2)26/h7-9,19,21-23,25H,10H2,1-6H3/t19-,21-,22+,23-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 536.49 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11295589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).