[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

C30H36O11 — CID 66968973

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 66968973) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 66968973
• Molecular Formula: C30H36O11
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.23
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CCc1ccc(Cc2cc(C3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc(O)c2C)cc1
• InChI: InChI=1S/C30H36O11/c1-7-21-8-10-22(11-9-21)12-23-13-24(14-25(35)16(23)2)30(36)29(40-20(6)34)28(39-19(5)33)27(38-18(4)32)26(41-30)15-37-17(3)31/h8-11,13-14,26-29,35-36H,7,12,15H2,1-6H3/t26-,27-,28+,29-,30?/m1/s1
• InChIKey: URNGNKSVPYPGQQ-MPUKMYDRSA-N
• XLogP: 2.76
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
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,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 66968973) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is CCc1ccc(Cc2cc(C3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc(O)c2C)cc1.

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

The InChIKey is URNGNKSVPYPGQQ-MPUKMYDRSA-N. The full InChI is InChI=1S/C30H36O11/c1-7-21-8-10-22(11-9-21)12-23-13-24(14-25(35)16(23)2)30(36)29(40-20(6)34)28(39-19(5)33)27(38-18(4)32)26(41-30)15-37-17(3)31/h8-11,13-14,26-29,35-36H,7,12,15H2,1-6H3/t26-,27-,28+,29-,30?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 572.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 66968973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).