[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate

C12H20O9S — CID 101418336

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate (PubChem CID 101418336) has the molecular formula C12H20O9S and a molecular weight of 340.35 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate
• PubChem CID: 101418336
• Molecular Formula: C12H20O9S
• Molecular Weight: 340.35 g/mol
• Exact Mass: 340.08
• IUPAC Name: [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(=O)(=O)O)[C@H]2O1
• InChI: InChI=1S/C12H20O9S/c1-11(2)16-5-6(18-11)7-8(21-22(13,14)15)9-10(17-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3,(H,13,14,15)/t6-,7-,8+,9-,10-/m1/s1
• InChIKey: VKRBYKYFHFKWLW-HOTMZDKISA-N
• XLogP: 0.20
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.35
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate (CID 101418336) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate.

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

The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(=O)(=O)O)[C@H]2O1.

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

The InChIKey is VKRBYKYFHFKWLW-HOTMZDKISA-N. The full InChI is InChI=1S/C12H20O9S/c1-11(2)16-5-6(18-11)7-8(21-22(13,14)15)9-10(17-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3,(H,13,14,15)/t6-,7-,8+,9-,10-/m1/s1.

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

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate has a molecular weight of 340.35 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate is sourced from PubChem (CID 101418336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).