[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate

C30H42O20 — CID 54108974

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate (PubChem CID 54108974) has the molecular formula C30H42O20 and a molecular weight of 722.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate
• PubChem CID: 54108974
• Molecular Formula: C30H42O20
• Molecular Weight: 722.65 g/mol
• Exact Mass: 722.23
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O
• InChI: InChI=1S/C30H42O20/c1-13(31)40-10-22(43-15(3)33)25(45-17(5)35)26(46-18(6)36)23(44-16(4)34)12-42-30-29(49-21(9)39)28(48-20(8)38)27(47-19(7)37)24(50-30)11-41-14(2)32/h22-30H,10-12H2,1-9H3/t22-,23-,24-,25-,26-,27-,28+,29-,30?/m1/s1
• InChIKey: NFSSSVMQHKPQSO-CAMNXGIXSA-N
• XLogP: -0.62
• TPSA: 255.16 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate (CID 54108974) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O.

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

The InChIKey is NFSSSVMQHKPQSO-CAMNXGIXSA-N. The full InChI is InChI=1S/C30H42O20/c1-13(31)40-10-22(43-15(3)33)25(45-17(5)35)26(46-18(6)36)23(44-16(4)34)12-42-30-29(49-21(9)39)28(48-20(8)38)27(47-19(7)37)24(50-30)11-41-14(2)32/h22-30H,10-12H2,1-9H3/t22-,23-,24-,25-,26-,27-,28+,29-,30?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate has a molecular weight of 722.65 g/mol, XLogP of -0.62, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 54108974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).