[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane

C17H31BrO5Si — CID 134936980

IUPAC[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1Br
InChIInChI=1S/C17H31BrO5Si/c1-9-10-19-12-11-13(22-17(5,6)21-11)15(20-14(12)18)23-24(7,8)16(2,3)4/h9,11-15H,1,10H2,2-8H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyHQHDXHFZYLFQHM-KJWHEZOQSA-N
MW423.42 g/mol
LogP4.18
Rot. Bonds5

About [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134936980) has the molecular formula C17H31BrO5Si and a molecular weight of 423.42 g/mol. Its IUPAC name is [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134936980
Molecular FormulaC17H31BrO5Si
Molecular Weight423.42 g/mol
Exact Mass422.11
IUPAC Name[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1Br
InChIInChI=1S/C17H31BrO5Si/c1-9-10-19-12-11-13(22-17(5,6)21-11)15(20-14(12)18)23-24(7,8)16(2,3)4/h9,11-15H,1,10H2,2-8H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyHQHDXHFZYLFQHM-KJWHEZOQSA-N
XLogP4.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.18
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(3aR,6R,7S,7aR)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 10991555
[(3aR,4R,7R,7aR)-2,2-dimethyl-6-pent-4-enoxy-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 134878490
[(3aR,4R,6R,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 134936979

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane (CID 134936980) is [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1Br.
What is the InChIKey of [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HQHDXHFZYLFQHM-KJWHEZOQSA-N. The full InChI is InChI=1S/C17H31BrO5Si/c1-9-10-19-12-11-13(22-17(5,6)21-11)15(20-14(12)18)23-24(7,8)16(2,3)4/h9,11-15H,1,10H2,2-8H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 423.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7R,7aS)-6-bromo-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134936980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).