[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate

C24H32O16 — CID 13021233

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 13021233) has the molecular formula C24H32O16 and a molecular weight of 576.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 13021233
• Molecular Formula: C24H32O16
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.17
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC[C@H]2O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H32O16/c1-9(25)31-7-15-17(33-10(2)26)19(34-11(3)27)22(37-14(6)30)24(39-15)40-18-16-8-32-23(38-16)21(36-13(5)29)20(18)35-12(4)28/h15-24H,7-8H2,1-6H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1
• InChIKey: JPYANUNAAANZGA-RWNQQKCBSA-N
• XLogP: -0.93
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate (CID 13021233) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC[C@H]2O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is JPYANUNAAANZGA-RWNQQKCBSA-N. The full InChI is InChI=1S/C24H32O16/c1-9(25)31-7-15-17(33-10(2)26)19(34-11(3)27)22(37-14(6)30)24(39-15)40-18-16-8-32-23(38-16)21(36-13(5)29)20(18)35-12(4)28/h15-24H,7-8H2,1-6H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 576.50 g/mol, XLogP of -0.93, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 13021233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).