[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

C23H30O14 — CID 11376001

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 11376001) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 11376001
• Molecular Formula: C23H30O14
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.16
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C[C@H](OC3=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H30O14/c1-9(24)30-8-17-19(32-11(3)26)20(33-12(4)27)21(34-13(5)28)23(37-17)36-16-7-14-6-15(35-22(14)29)18(16)31-10(2)25/h14-21,23H,6-8H2,1-5H3/t14-,15+,16-,17-,18-,19-,20+,21-,23-/m1/s1
• InChIKey: SPFJLGFJBOGDCP-NNEZCDKKSA-N
• XLogP: -0.28
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	-0.28
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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (CID 11376001) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C[C@H](OC3=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is SPFJLGFJBOGDCP-NNEZCDKKSA-N. The full InChI is InChI=1S/C23H30O14/c1-9(24)30-8-17-19(32-11(3)26)20(33-12(4)27)21(34-13(5)28)23(37-17)36-16-7-14-6-15(35-22(14)29)18(16)31-10(2)25/h14-21,23H,6-8H2,1-5H3/t14-,15+,16-,17-,18-,19-,20+,21-,23-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 530.48 g/mol, XLogP of -0.28, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11376001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).