[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate

C13H20O13S2 — CID 122398481

About [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate

[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate (PubChem CID 122398481) has the molecular formula C13H20O13S2 and a molecular weight of 448.42 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate
• PubChem CID: 122398481
• Molecular Formula: C13H20O13S2
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.03
• IUPAC Name: [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC[C@@H](OS(=O)(=O)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C13H20O13S2/c1-6(2)11(14)21-5-7(25-27(15,16)17)8-9(26-28(18,19)20)10-12(22-8)24-13(3,4)23-10/h7-10,12H,1,5H2,2-4H3,(H,15,16,17)(H,18,19,20)/t7-,8-,9+,10-,12-/m1/s1
• InChIKey: ZGDLRGISYUMVQR-WSOSLHDDSA-N
• XLogP: -0.64
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate?

The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate (CID 122398481) is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate?

The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](OS(=O)(=O)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate?

The InChIKey is ZGDLRGISYUMVQR-WSOSLHDDSA-N. The full InChI is InChI=1S/C13H20O13S2/c1-6(2)11(14)21-5-7(25-27(15,16)17)8-9(26-28(18,19)20)10-12(22-8)24-13(3,4)23-10/h7-10,12H,1,5H2,2-4H3,(H,15,16,17)(H,18,19,20)/t7-,8-,9+,10-,12-/m1/s1.

What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate?

[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate has a molecular weight of 448.42 g/mol, XLogP of -0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122398481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).