[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C31H32N2O10S — CID 10841620

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 10841620) has the molecular formula C31H32N2O10S and a molecular weight of 624.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 10841620
• Molecular Formula: C31H32N2O10S
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H32N2O10S/c1-17-11-13-23(14-12-17)33-29(38)24(15-22-9-7-6-8-10-22)32-31(33)44-30-28(42-21(5)37)27(41-20(4)36)26(40-19(3)35)25(43-30)16-39-18(2)34/h6-15,25-28,30H,16H2,1-5H3/b24-15-/t25-,26-,27+,28-,30+/m1/s1
• InChIKey: QWGAISMAOHAQDX-VAZHXIMSSA-N
• XLogP: 3.56
• TPSA: 147.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 10841620) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is QWGAISMAOHAQDX-VAZHXIMSSA-N. The full InChI is InChI=1S/C31H32N2O10S/c1-17-11-13-23(14-12-17)33-29(38)24(15-22-9-7-6-8-10-22)32-31(33)44-30-28(42-21(5)37)27(41-20(4)36)26(40-19(3)35)25(43-30)16-39-18(2)34/h6-15,25-28,30H,16H2,1-5H3/b24-15-/t25-,26-,27+,28-,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 624.67 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).