[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate

C32H29NO12S — CID 162856401

About [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162856401) has the molecular formula C32H29NO12S and a molecular weight of 651.65 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162856401
• Molecular Formula: C32H29NO12S
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.14
• IUPAC Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4csc(-c5ccccc5)n4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H29NO12S/c1-16(34)39-14-26-28(41-17(2)35)29(42-18(3)36)30(43-19(4)37)32(45-26)44-21-10-11-22-25(12-21)40-13-23(27(22)38)24-15-46-31(33-24)20-8-6-5-7-9-20/h5-13,15,26,28-30,32H,14H2,1-4H3/t26-,28+,29-,30+,32+/m0/s1
• InChIKey: PWIRHUXIHIJIMB-FBFCPQSZSA-N
• XLogP: 4.05
• TPSA: 166.76 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 162856401) is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4csc(-c5ccccc5)n4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PWIRHUXIHIJIMB-FBFCPQSZSA-N. The full InChI is InChI=1S/C32H29NO12S/c1-16(34)39-14-26-28(41-17(2)35)29(42-18(3)36)30(43-19(4)37)32(45-26)44-21-10-11-22-25(12-21)40-13-23(27(22)38)24-15-46-31(33-24)20-8-6-5-7-9-20/h5-13,15,26,28-30,32H,14H2,1-4H3/t26-,28+,29-,30+,32+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 651.65 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162856401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).