7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate

C21H32O9 — CID 10274162

About 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate

7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate (PubChem CID 10274162) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate.

Molecular Properties

• Compound Name: 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate
• PubChem CID: 10274162
• Molecular Formula: C21H32O9
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.20
• IUPAC Name: 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate
• SMILES: C=COC(=O)CCCCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1
• InChI: InChI=1S/C21H32O9/c1-6-24-14(22)10-8-7-9-11-15(23)26-17-16(13-12-25-20(2,3)28-13)27-19-18(17)29-21(4,5)30-19/h6,13,16-19H,1,7-12H2,2-5H3/t13?,16-,17+,18-,19-/m1/s1
• InChIKey: YQITUIBPJYWATI-SMXSEESUSA-N
• XLogP: 2.56
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate?

The IUPAC name of 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate (CID 10274162) is 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate.

What is the SMILES notation for 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate?

The canonical SMILES for 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate is C=COC(=O)CCCCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1.

What is the InChIKey of 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate?

The InChIKey is YQITUIBPJYWATI-SMXSEESUSA-N. The full InChI is InChI=1S/C21H32O9/c1-6-24-14(22)10-8-7-9-11-15(23)26-17-16(13-12-25-20(2,3)28-13)27-19-18(17)29-21(4,5)30-19/h6,13,16-19H,1,7-12H2,2-5H3/t13?,16-,17+,18-,19-/m1/s1.

What are the key properties of 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate?

7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate has a molecular weight of 428.48 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate is sourced from PubChem (CID 10274162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).