2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C56H94O12Si2 — CID 158623694

About 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 158623694) has the molecular formula C56H94O12Si2 and a molecular weight of 1015.53 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
• PubChem CID: 158623694
• Molecular Formula: C56H94O12Si2
• Molecular Weight: 1015.53 g/mol
• Exact Mass: 1014.63
• IUPAC Name: 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
• SMILES: COc1ccc(COC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CC=O)cc1.COc1ccc(COC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCO)cc1
• InChI: InChI=1S/C28H48O6Si.C28H46O6Si/c2*1-20(21(2)34-35(9,10)27(3,4)5)11-16-24(26-25(17-18-29)32-28(6,7)33-26)31-19-22-12-14-23(30-8)15-13-22/h11-16,20-21,24-26,29H,17-19H2,1-10H3;11-16,18,20-21,24-26H,17,19H2,1-10H3/b2*16-11-/t2*20-,21+,24?,25+,26-/m11/s1
• InChIKey: HYHXLRAXCCRQAD-NPIOLYKSSA-N
• XLogP: 12.38
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.53
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The IUPAC name of 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 158623694) is 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

What is the SMILES notation for 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The canonical SMILES for 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COc1ccc(COC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CC=O)cc1.COc1ccc(COC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCO)cc1.

What is the InChIKey of 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The InChIKey is HYHXLRAXCCRQAD-NPIOLYKSSA-N. The full InChI is InChI=1S/C28H48O6Si.C28H46O6Si/c2*1-20(21(2)34-35(9,10)27(3,4)5)11-16-24(26-25(17-18-29)32-28(6,7)33-26)31-19-22-12-14-23(30-8)15-13-22/h11-16,20-21,24-26,29H,17-19H2,1-10H3;11-16,18,20-21,24-26H,17,19H2,1-10H3/b2*16-11-/t2*20-,21+,24?,25+,26-/m11/s1.

What are the key properties of 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 1015.53 g/mol, XLogP of 12.38, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 158623694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).