(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal

C23H44O7Si — CID 11026923

IUPAC(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CC/C(=C/C=O)COC
InChIInChI=1S/C23H44O7Si/c1-22(2,3)31(8,9)28-16-19(27-17-26-7)14-21-20(29-23(4,5)30-21)11-10-18(12-13-24)15-25-6/h12-13,19-21H,10-11,14-17H2,1-9H3/b18-12-/t19-,20+,21-/m0/s1
InChIKeyXWGPFVMIFQRBGI-SMAOZERFSA-N
MW460.68 g/mol
LogP4.46
Rot. Bonds14

About (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal

(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal (PubChem CID 11026923) has the molecular formula C23H44O7Si and a molecular weight of 460.68 g/mol. Its IUPAC name is (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal.

Molecular Properties

Compound Name(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal
PubChem CID11026923
Molecular FormulaC23H44O7Si
Molecular Weight460.68 g/mol
Exact Mass460.29
IUPAC Name(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CC/C(=C/C=O)COC
InChIInChI=1S/C23H44O7Si/c1-22(2,3)31(8,9)28-16-19(27-17-26-7)14-21-20(29-23(4,5)30-21)11-10-18(12-13-24)15-25-6/h12-13,19-21H,10-11,14-17H2,1-9H3/b18-12-/t19-,20+,21-/m0/s1
InChIKeyXWGPFVMIFQRBGI-SMAOZERFSA-N
XLogP4.46
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal?
The IUPAC name of (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal (CID 11026923) is (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal.
What is the SMILES notation for (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal?
The canonical SMILES for (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal is COCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CC/C(=C/C=O)COC.
What is the InChIKey of (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal?
The InChIKey is XWGPFVMIFQRBGI-SMAOZERFSA-N. The full InChI is InChI=1S/C23H44O7Si/c1-22(2,3)31(8,9)28-16-19(27-17-26-7)14-21-20(29-23(4,5)30-21)11-10-18(12-13-24)15-25-6/h12-13,19-21H,10-11,14-17H2,1-9H3/b18-12-/t19-,20+,21-/m0/s1.
What are the key properties of (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal?
(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal has a molecular weight of 460.68 g/mol, XLogP of 4.46, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal is sourced from PubChem (CID 11026923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).