[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane

C20H32BrNO3Si — CID 102068661

IUPAC[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H32BrNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1
InChIKeyZFWNFBPRQPTOMD-XDNAFOTISA-N
MW442.47 g/mol
LogP5.00
Rot. Bonds4

About [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane

[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 102068661) has the molecular formula C20H32BrNO3Si and a molecular weight of 442.47 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID102068661
Molecular FormulaC20H32BrNO3Si
Molecular Weight442.47 g/mol
Exact Mass441.13
IUPAC Name[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H32BrNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1
InChIKeyZFWNFBPRQPTOMD-XDNAFOTISA-N
XLogP5.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-4-(4-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068659
[(3aS,4S,6R,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068660
4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile
CID 170851373
[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-butyl-dimethylsilane
CID 21971275
[(1S)-1-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]-tert-butyl-dimethylsilane
CID 101178044

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane (CID 102068661) is [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(Br)cc1.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is ZFWNFBPRQPTOMD-XDNAFOTISA-N. The full InChI is InChI=1S/C20H32BrNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 442.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102068661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).