[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate

C25H34O11 — CID 58786117

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate (PubChem CID 58786117) has the molecular formula C25H34O11 and a molecular weight of 510.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate
• PubChem CID: 58786117
• Molecular Formula: C25H34O11
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate
• SMILES: CCOc1cc(C)cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1OCC
• InChI: InChI=1S/C25H34O11/c1-8-30-19-11-13(3)10-18(21(19)31-9-2)22-24(34-16(6)28)25(35-17(7)29)23(33-15(5)27)20(36-22)12-32-14(4)26/h10-11,20,22-25H,8-9,12H2,1-7H3/t20-,22+,23-,24+,25+/m1/s1
• InChIKey: YZWJILRRERYRAT-DLCDSXJVSA-N
• XLogP: 2.59
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate (CID 58786117) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate is CCOc1cc(C)cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1OCC.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate?

The InChIKey is YZWJILRRERYRAT-DLCDSXJVSA-N. The full InChI is InChI=1S/C25H34O11/c1-8-30-19-11-13(3)10-18(21(19)31-9-2)22-24(34-16(6)28)25(35-17(7)29)23(33-15(5)27)20(36-22)12-32-14(4)26/h10-11,20,22-25H,8-9,12H2,1-7H3/t20-,22+,23-,24+,25+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate has a molecular weight of 510.54 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 58786117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).