[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

C28H41O12S2+ — CID 102251321

About [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 102251321) has the molecular formula C28H41O12S2+ and a molecular weight of 633.76 g/mol. Its IUPAC name is [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
• PubChem CID: 102251321
• Molecular Formula: C28H41O12S2+
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.20
• IUPAC Name: [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
• SMILES: CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@@H](C[S+]3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]3COC(C)(C)O3)[C@H]2OS(=O)(=O)O)O1
• InChI: InChI=1S/C28H40O12S2/c1-26(2)32-12-17(36-26)21-22(40-42(29,30)31)19(34-25(35-21)16-10-8-7-9-11-16)14-41-15-20-23(39-28(5,6)38-20)24(41)18-13-33-27(3,4)37-18/h7-11,17-25H,12-15H2,1-6H3/p+1/t17-,18-,19+,20-,21-,22-,23-,24+,25?,41?/m1/s1
• InChIKey: PXNNZMBSSNVHJQ-JWUVNIGFSA-O
• XLogP: 2.48
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?

The IUPAC name of [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (CID 102251321) is [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

What is the SMILES notation for [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?

The canonical SMILES for [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@@H](C[S+]3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]3COC(C)(C)O3)[C@H]2OS(=O)(=O)O)O1.

What is the InChIKey of [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?

The InChIKey is PXNNZMBSSNVHJQ-JWUVNIGFSA-O. The full InChI is InChI=1S/C28H40O12S2/c1-26(2)32-12-17(36-26)21-22(40-42(29,30)31)19(34-25(35-21)16-10-8-7-9-11-16)14-41-15-20-23(39-28(5,6)38-20)24(41)18-13-33-27(3,4)37-18/h7-11,17-25H,12-15H2,1-6H3/p+1/t17-,18-,19+,20-,21-,22-,23-,24+,25?,41?/m1/s1.

What are the key properties of [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?

[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 633.76 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 102251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).