[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane

C16H31IO5Si — CID 134851103

IUPAC[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OC)O[C@@H]1CI
InChIInChI=1S/C16H31IO5Si/c1-7-23(8-2,9-3)22-12-11(10-17)19-15(18-6)14-13(12)20-16(4,5)21-14/h11-15H,7-10H2,1-6H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyVKODTHNOKYUEHC-MRLBHPIUSA-N
MW458.41 g/mol
LogP3.70
Rot. Bonds7

About [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane

[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane (PubChem CID 134851103) has the molecular formula C16H31IO5Si and a molecular weight of 458.41 g/mol. Its IUPAC name is [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
PubChem CID134851103
Molecular FormulaC16H31IO5Si
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OC)O[C@@H]1CI
InChIInChI=1S/C16H31IO5Si/c1-7-23(8-2,9-3)22-12-11(10-17)19-15(18-6)14-13(12)20-16(4,5)21-14/h11-15H,7-10H2,1-6H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyVKODTHNOKYUEHC-MRLBHPIUSA-N
XLogP3.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The IUPAC name of [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane (CID 134851103) is [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The canonical SMILES for [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OC)O[C@@H]1CI.
What is the InChIKey of [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The InChIKey is VKODTHNOKYUEHC-MRLBHPIUSA-N. The full InChI is InChI=1S/C16H31IO5Si/c1-7-23(8-2,9-3)22-12-11(10-17)19-15(18-6)14-13(12)20-16(4,5)21-14/h11-15H,7-10H2,1-6H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
[(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane has a molecular weight of 458.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6S,7S,7aR)-6-(iodomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane is sourced from PubChem (CID 134851103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).