(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal

C18H31BrO3Si — CID 10862333

IUPAC(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal
SMILESC=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31BrO3Si/c1-12(13(2)11-20)9-16(17-15(21-17)10-14(3)19)22-23(7,8)18(4,5)6/h11,13,15-17H,1,3,9-10H2,2,4-8H3/t13-,15-,16-,17+/m0/s1
InChIKeyXTEYVPLPLVDRDX-QSPRXWTASA-N
MW403.43 g/mol
LogP5.22
Rot. Bonds9

About (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal

(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal (PubChem CID 10862333) has the molecular formula C18H31BrO3Si and a molecular weight of 403.43 g/mol. Its IUPAC name is (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal.

Molecular Properties

Compound Name(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal
PubChem CID10862333
Molecular FormulaC18H31BrO3Si
Molecular Weight403.43 g/mol
Exact Mass402.12
IUPAC Name(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal
SMILESC=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31BrO3Si/c1-12(13(2)11-20)9-16(17-15(21-17)10-14(3)19)22-23(7,8)18(4,5)6/h11,13,15-17H,1,3,9-10H2,2,4-8H3/t13-,15-,16-,17+/m0/s1
InChIKeyXTEYVPLPLVDRDX-QSPRXWTASA-N
XLogP5.22
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal?
The IUPAC name of (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal (CID 10862333) is (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal.
What is the SMILES notation for (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal?
The canonical SMILES for (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal is C=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal?
The InChIKey is XTEYVPLPLVDRDX-QSPRXWTASA-N. The full InChI is InChI=1S/C18H31BrO3Si/c1-12(13(2)11-20)9-16(17-15(21-17)10-14(3)19)22-23(7,8)18(4,5)6/h11,13,15-17H,1,3,9-10H2,2,4-8H3/t13-,15-,16-,17+/m0/s1.
What are the key properties of (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal?
(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal has a molecular weight of 403.43 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal is sourced from PubChem (CID 10862333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).