[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate

C27H28O10S — CID 170563180

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 170563180) has the molecular formula C27H28O10S and a molecular weight of 544.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 170563180
• Molecular Formula: C27H28O10S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.14
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](SC2c3ccccc3Oc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H28O10S/c1-14(28)32-13-22-23(33-15(2)29)24(34-16(3)30)25(35-17(4)31)27(37-22)38-26-18-9-5-7-11-20(18)36-21-12-8-6-10-19(21)26/h5-12,22-27H,13H2,1-4H3/t22-,23-,24+,25+,27-/m1/s1
• InChIKey: NKDHMLSSQSHFOU-PUMXGNEJSA-N
• XLogP: 3.70
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.70
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,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate (CID 170563180) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SC2c3ccccc3Oc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate?

The InChIKey is NKDHMLSSQSHFOU-PUMXGNEJSA-N. The full InChI is InChI=1S/C27H28O10S/c1-14(28)32-13-22-23(33-15(2)29)24(34-16(3)30)25(35-17(4)31)27(37-22)38-26-18-9-5-7-11-20(18)36-21-12-8-6-10-19(21)26/h5-12,22-27H,13H2,1-4H3/t22-,23-,24+,25+,27-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 544.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(9H-xanthen-9-ylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 170563180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).