[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

C23H24O11 — CID 155409759

About [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 155409759) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 155409759
• Molecular Formula: C23H24O11
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.13
• IUPAC Name: [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Oc2ccc3c(C)cc(=O)oc3c2C=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H24O11/c1-11-7-20(28)34-22-15(11)5-6-17(16(22)9-24)32-21-8-18(30-13(3)26)23(31-14(4)27)19(33-21)10-29-12(2)25/h5-7,9,18-19,21,23H,8,10H2,1-4H3/t18-,19-,21?,23-/m1/s1
• InChIKey: IZJXJNVYDKGWTK-VIVOGMBSSA-N
• XLogP: 1.83
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 155409759) is [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccc3c(C)cc(=O)oc3c2C=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is IZJXJNVYDKGWTK-VIVOGMBSSA-N. The full InChI is InChI=1S/C23H24O11/c1-11-7-20(28)34-22-15(11)5-6-17(16(22)9-24)32-21-8-18(30-13(3)26)23(31-14(4)27)19(33-21)10-29-12(2)25/h5-7,9,18-19,21,23H,8,10H2,1-4H3/t18-,19-,21?,23-/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 476.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155409759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).