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

C33H33NO9S — CID 145075029

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (PubChem CID 145075029) has the molecular formula C33H33NO9S and a molecular weight of 619.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
• PubChem CID: 145075029
• Molecular Formula: C33H33NO9S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.19
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(C#N)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H33NO9S/c1-18-6-9-25(14-26(18)15-27-12-13-29(44-27)24-10-7-23(16-34)8-11-24)30-32(41-21(4)37)33(42-22(5)38)31(40-20(3)36)28(43-30)17-39-19(2)35/h6-14,28,30-33H,15,17H2,1-5H3/t28-,30+,31-,32+,33+/m1/s1
• InChIKey: JVBQLDADVJZNFE-AGLXMARUSA-N
• XLogP: 4.98
• TPSA: 138.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	4.98
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-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (CID 145075029) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(C#N)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is JVBQLDADVJZNFE-AGLXMARUSA-N. The full InChI is InChI=1S/C33H33NO9S/c1-18-6-9-25(14-26(18)15-27-12-13-29(44-27)24-10-7-23(16-34)8-11-24)30-32(41-21(4)37)33(42-22(5)38)31(40-20(3)36)28(43-30)17-39-19(2)35/h6-14,28,30-33H,15,17H2,1-5H3/t28-,30+,31-,32+,33+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 619.69 g/mol, XLogP of 4.98, 9 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-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 145075029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).