[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate

C26H44O9Si — CID 10029905

About [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate

[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate (PubChem CID 10029905) has the molecular formula C26H44O9Si and a molecular weight of 528.72 g/mol. Its IUPAC name is [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
• PubChem CID: 10029905
• Molecular Formula: C26H44O9Si
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
• SMILES: C=C1C(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C26H44O9Si/c1-14-16(28-13-18(29-15(2)27)20-19(14)31-25(6,7)32-20)12-17-21(35-36(10,11)24(3,4)5)22-23(30-17)34-26(8,9)33-22/h16-23H,1,12-13H2,2-11H3/t16?,17-,18+,19-,20-,21+,22-,23-/m1/s1
• InChIKey: OWANABBNWFFFLC-FECZKFAJSA-N
• XLogP: 4.05
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate?

The IUPAC name of [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate (CID 10029905) is [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate.

What is the SMILES notation for [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate?

The canonical SMILES for [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate is C=C1C(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate?

The InChIKey is OWANABBNWFFFLC-FECZKFAJSA-N. The full InChI is InChI=1S/C26H44O9Si/c1-14-16(28-13-18(29-15(2)27)20-19(14)31-25(6,7)32-20)12-17-21(35-36(10,11)24(3,4)5)22-23(30-17)34-26(8,9)33-22/h16-23H,1,12-13H2,2-11H3/t16?,17-,18+,19-,20-,21+,22-,23-/m1/s1.

What are the key properties of [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate?

[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate has a molecular weight of 528.72 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate is sourced from PubChem (CID 10029905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).