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

C27H27NO12S — CID 124899845

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

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 124899845) has the molecular formula C27H27NO12S and a molecular weight of 589.58 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124899845
• Molecular Formula: C27H27NO12S
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.13
• IUPAC Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(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(-c4cscn4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H27NO12S/c1-12-22(19-10-41-11-28-19)23(33)18-7-6-17(8-20(18)35-12)39-27-26(38-16(5)32)25(37-15(4)31)24(36-14(3)30)21(40-27)9-34-13(2)29/h6-8,10-11,21,24-27H,9H2,1-5H3/t21-,24-,25+,26-,27-/m0/s1
• InChIKey: QLPBVUOEXHYSIY-UAEBTNLVSA-N
• XLogP: 2.69
• TPSA: 166.76 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	2.69
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,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 124899845) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(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(-c4cscn4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is QLPBVUOEXHYSIY-UAEBTNLVSA-N. The full InChI is InChI=1S/C27H27NO12S/c1-12-22(19-10-41-11-28-19)23(33)18-7-6-17(8-20(18)35-12)39-27-26(38-16(5)32)25(37-15(4)31)24(36-14(3)30)21(40-27)9-34-13(2)29/h6-8,10-11,21,24-27H,9H2,1-5H3/t21-,24-,25+,26-,27-/m0/s1.

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

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 589.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124899845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).