[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate

C26H36O11 — CID 175112103

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 175112103) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 175112103
• Molecular Formula: C26H36O11
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(CCCC[C@@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C26H36O11/c1-6-32-21-12-10-20(11-13-21)9-7-8-14-26(31)25(36-19(5)30)24(35-18(4)29)23(34-17(3)28)22(37-26)15-33-16(2)27/h10-13,22-25,31H,6-9,14-15H2,1-5H3/t22-,23-,24+,25-,26-/m1/s1
• InChIKey: GBNLAEXEJQKGNJ-WSGIOKLISA-N
• XLogP: 2.24
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 175112103) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate is CCOc1ccc(CCCC[C@@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is GBNLAEXEJQKGNJ-WSGIOKLISA-N. The full InChI is InChI=1S/C26H36O11/c1-6-32-21-12-10-20(11-13-21)9-7-8-14-26(31)25(36-19(5)30)24(35-18(4)29)23(34-17(3)28)22(37-26)15-33-16(2)27/h10-13,22-25,31H,6-9,14-15H2,1-5H3/t22-,23-,24+,25-,26-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 524.56 g/mol, XLogP of 2.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 175112103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).