[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate

C41H51NO8Si2 — CID 10952748

About [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate

[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate (PubChem CID 10952748) has the molecular formula C41H51NO8Si2 and a molecular weight of 742.03 g/mol. Its IUPAC name is [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate.

Molecular Properties

• Compound Name: [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate
• PubChem CID: 10952748
• Molecular Formula: C41H51NO8Si2
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.32
• IUPAC Name: [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate
• SMILES: CC1(C)O[C@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(O[N+](=O)[O-])[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
• InChI: InChI=1S/C41H51NO8Si2/c1-38(2,3)51(31-21-13-9-14-22-31,32-23-15-10-16-24-32)45-29-35-36-41(50-40(7,8)48-36,37(47-35)49-42(43)44)30-46-52(39(4,5)6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-37H,29-30H2,1-8H3/t35-,36+,37?,41+/m1/s1
• InChIKey: XPOURWLILYNSSU-MYDYHXETSA-N
• XLogP: 5.96
• TPSA: 98.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate?

The IUPAC name of [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate (CID 10952748) is [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate.

What is the SMILES notation for [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate?

The canonical SMILES for [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate is CC1(C)O[C@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(O[N+](=O)[O-])[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.

What is the InChIKey of [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate?

The InChIKey is XPOURWLILYNSSU-MYDYHXETSA-N. The full InChI is InChI=1S/C41H51NO8Si2/c1-38(2,3)51(31-21-13-9-14-22-31,32-23-15-10-16-24-32)45-29-35-36-41(50-40(7,8)48-36,37(47-35)49-42(43)44)30-46-52(39(4,5)6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-37H,29-30H2,1-8H3/t35-,36+,37?,41+/m1/s1.

What are the key properties of [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate?

[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate has a molecular weight of 742.03 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate is sourced from PubChem (CID 10952748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).