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

C27H27NO12S — CID 124711548

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

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 124711548) has the molecular formula C27H27NO12S and a molecular weight of 589.58 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124711548
• Molecular Formula: C27H27NO12S
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.13
• IUPAC Name: [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4nc(C)cs4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H27NO12S/c1-12-11-41-26(28-12)19-9-35-20-8-17(6-7-18(20)22(19)33)39-27-25(38-16(5)32)24(37-15(4)31)23(36-14(3)30)21(40-27)10-34-13(2)29/h6-9,11,21,23-25,27H,10H2,1-5H3/t21-,23-,24-,25+,27-/m0/s1
• InChIKey: LODGFUDXZVUDFR-DGCJFVAGSA-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,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 124711548) is [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4nc(C)cs4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

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

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

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-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,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124711548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).