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

C29H34O9S — CID 71098872

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

[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 71098872) has the molecular formula C29H34O9S and a molecular weight of 558.65 g/mol. Its IUPAC name is [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 71098872
• Molecular Formula: C29H34O9S
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.19
• IUPAC Name: [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CSc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1
• InChI: InChI=1S/C29H34O9S/c1-16-7-10-22(14-23(16)13-21-8-11-24(39-6)12-9-21)26-28(36-19(4)32)29(37-20(5)33)27(35-18(3)31)25(38-26)15-34-17(2)30/h7-12,14,25-29H,13,15H2,1-6H3/t25-,26+,27?,28+,29+/m1/s1
• InChIKey: QHNANAUYNCQOBK-QRGVUDOSSA-N
• XLogP: 4.11
• TPSA: 114.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 71098872) is [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is CSc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1.

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

The InChIKey is QHNANAUYNCQOBK-QRGVUDOSSA-N. The full InChI is InChI=1S/C29H34O9S/c1-16-7-10-22(14-23(16)13-21-8-11-24(39-6)12-9-21)26-28(36-19(4)32)29(37-20(5)33)27(35-18(3)31)25(38-26)15-34-17(2)30/h7-12,14,25-29H,13,15H2,1-6H3/t25-,26+,27?,28+,29+/m1/s1.

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

[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 558.65 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71098872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).