(4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one

C21H36O5Si — CID 10862200

About (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one

(4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one (PubChem CID 10862200) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one.

Molecular Properties

• Compound Name: (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
• PubChem CID: 10862200
• Molecular Formula: C21H36O5Si
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.23
• IUPAC Name: (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
• SMILES: C=C[C@H]1OC(=O)O[C@H]2C/C=C\C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]21
• InChI: InChI=1S/C21H36O5Si/c1-8-18-20-19(26-21(22)25-18)12-10-9-11-17(24-20)13-23-27(14(2)3,15(4)5)16(6)7/h8-10,14-20H,1,11-13H2,2-7H3/b10-9-/t17-,18+,19-,20+/m0/s1
• InChIKey: JXJKUMKAHLOFRD-DQRPSIRGSA-N
• XLogP: 5.37
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?

The IUPAC name of (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one (CID 10862200) is (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one.

What is the SMILES notation for (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?

The canonical SMILES for (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one is C=C[C@H]1OC(=O)O[C@H]2C/C=C\C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]21.

What is the InChIKey of (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?

The InChIKey is JXJKUMKAHLOFRD-DQRPSIRGSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-8-18-20-19(26-21(22)25-18)12-10-9-11-17(24-20)13-23-27(14(2)3,15(4)5)16(6)7/h8-10,14-20H,1,11-13H2,2-7H3/b10-9-/t17-,18+,19-,20+/m0/s1.

What are the key properties of (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?

(4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one has a molecular weight of 396.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one is sourced from PubChem (CID 10862200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).