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

C30H41FO6Si — CID 11307294

IUPAC[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C(C)(C)C)C(F)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H41FO6Si/c1-28(2,3)27(32)35-25-24-23(36-30(7,8)37-24)22(34-26(25)31)19-33-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-26H,19H2,1-8H3/t22-,23+,24+,25-,26?/m1/s1
InChIKeyULAUTQFYNXDMJX-PPILAZRBSA-N
MW544.74 g/mol
LogP4.74
Rot. Bonds6

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

[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (PubChem CID 11307294) has the molecular formula C30H41FO6Si and a molecular weight of 544.74 g/mol. Its IUPAC name is [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
PubChem CID11307294
Molecular FormulaC30H41FO6Si
Molecular Weight544.74 g/mol
Exact Mass544.27
IUPAC Name[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C(C)(C)C)C(F)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H41FO6Si/c1-28(2,3)27(32)35-25-24-23(36-30(7,8)37-24)22(34-26(25)31)19-33-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-26H,19H2,1-8H3/t22-,23+,24+,25-,26?/m1/s1
InChIKeyULAUTQFYNXDMJX-PPILAZRBSA-N
XLogP4.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (CID 11307294) is [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C(C)(C)C)C(F)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The InChIKey is ULAUTQFYNXDMJX-PPILAZRBSA-N. The full InChI is InChI=1S/C30H41FO6Si/c1-28(2,3)27(32)35-25-24-23(36-30(7,8)37-24)22(34-26(25)31)19-33-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-26H,19H2,1-8H3/t22-,23+,24+,25-,26?/m1/s1.
What are the key properties of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate has a molecular weight of 544.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11307294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).