[(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] (2R)-2-propan-2-ylheptanoate

C22H38O7 — CID 101252411

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] (2R)-2-propan-2-ylheptanoate

[(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] (2R)-2-propan-2-ylheptanoate (PubChem CID 101252411) has the molecular formula C22H38O7 and a molecular weight of 414.54 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] (2R)-2-propan-2-ylheptanoate.

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] (2R)-2-propan-2-ylheptanoate
• PubChem CID: 101252411
• Molecular Formula: C22H38O7
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.26
• 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] (2R)-2-propan-2-ylheptanoate
• SMILES: CCCCC[C@@H](C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)C(C)C
• InChI: InChI=1S/C22H38O7/c1-8-9-10-11-14(13(2)3)19(23)25-17-16(15-12-24-21(4,5)27-15)26-20-18(17)28-22(6,7)29-20/h13-18,20H,8-12H2,1-7H3/t14-,15-,16-,17+,18-,20-/m1/s1
• InChIKey: KMKCCRLWVGNFRY-YYCWZVFASA-N
• XLogP: 3.78
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] (2R)-2-propan-2-ylheptanoate?

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] (2R)-2-propan-2-ylheptanoate (CID 101252411) 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] (2R)-2-propan-2-ylheptanoate.

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] (2R)-2-propan-2-ylheptanoate?

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] (2R)-2-propan-2-ylheptanoate is CCCCC[C@@H](C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)C(C)C.

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] (2R)-2-propan-2-ylheptanoate?

The InChIKey is KMKCCRLWVGNFRY-YYCWZVFASA-N. The full InChI is InChI=1S/C22H38O7/c1-8-9-10-11-14(13(2)3)19(23)25-17-16(15-12-24-21(4,5)27-15)26-20-18(17)28-22(6,7)29-20/h13-18,20H,8-12H2,1-7H3/t14-,15-,16-,17+,18-,20-/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] (2R)-2-propan-2-ylheptanoate?

[(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] (2R)-2-propan-2-ylheptanoate has a molecular weight of 414.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] (2R)-2-propan-2-ylheptanoate is sourced from PubChem (CID 101252411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).