[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate

C14H27NO7Si — CID 11035476

IUPAC[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate
SMILESCC1(C)O[C@H]2[C@H](COC(O[N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C14H27NO7Si/c1-13(2,3)23(6,7)22-11-10-9(19-14(4,5)20-10)8-18-12(11)21-15(16)17/h9-12H,8H2,1-7H3/t9-,10-,11+,12?/m0/s1
InChIKeyOFJPWMWRCWVJIY-WSMDXJOWSA-N
MW349.46 g/mol
LogP2.46
Rot. Bonds4

About [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate

[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate (PubChem CID 11035476) has the molecular formula C14H27NO7Si and a molecular weight of 349.46 g/mol. Its IUPAC name is [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate.

Molecular Properties

Compound Name[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate
PubChem CID11035476
Molecular FormulaC14H27NO7Si
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate
SMILESCC1(C)O[C@H]2[C@H](COC(O[N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C14H27NO7Si/c1-13(2,3)23(6,7)22-11-10-9(19-14(4,5)20-10)8-18-12(11)21-15(16)17/h9-12H,8H2,1-7H3/t9-,10-,11+,12?/m0/s1
InChIKeyOFJPWMWRCWVJIY-WSMDXJOWSA-N
XLogP2.46
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate?
The IUPAC name of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate (CID 11035476) is [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate.
What is the SMILES notation for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate?
The canonical SMILES for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate is CC1(C)O[C@H]2[C@H](COC(O[N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate?
The InChIKey is OFJPWMWRCWVJIY-WSMDXJOWSA-N. The full InChI is InChI=1S/C14H27NO7Si/c1-13(2,3)23(6,7)22-11-10-9(19-14(4,5)20-10)8-18-12(11)21-15(16)17/h9-12H,8H2,1-7H3/t9-,10-,11+,12?/m0/s1.
What are the key properties of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate?
[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate has a molecular weight of 349.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] nitrate is sourced from PubChem (CID 11035476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).