(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal

C20H38O5Si — CID 11101112

About (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal

(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal (PubChem CID 11101112) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal.

Molecular Properties

• Compound Name: (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal
• PubChem CID: 11101112
• Molecular Formula: C20H38O5Si
• Molecular Weight: 386.61 g/mol
• Exact Mass: 386.25
• IUPAC Name: (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal
• SMILES: C=C[C@@H](CC=O)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
• InChI: InChI=1S/C20H38O5Si/c1-11-15(12-13-21)17(22-8)18(25-26(9,10)19(3,4)5)16-14(2)23-20(6,7)24-16/h11,13-18H,1,12H2,2-10H3/t14-,15+,16+,17+,18+/m1/s1
• InChIKey: CUTBMYQBDQTJIS-FPSMNIFISA-N
• XLogP: 4.32
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal?

The IUPAC name of (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal (CID 11101112) is (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal.

What is the SMILES notation for (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal?

The canonical SMILES for (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal is C=C[C@@H](CC=O)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C.

What is the InChIKey of (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal?

The InChIKey is CUTBMYQBDQTJIS-FPSMNIFISA-N. The full InChI is InChI=1S/C20H38O5Si/c1-11-15(12-13-21)17(22-8)18(25-26(9,10)19(3,4)5)16-14(2)23-20(6,7)24-16/h11,13-18H,1,12H2,2-10H3/t14-,15+,16+,17+,18+/m1/s1.

What are the key properties of (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal?

(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal has a molecular weight of 386.61 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal is sourced from PubChem (CID 11101112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).