(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C21H31Cl2NO6Si — CID 10973034

About (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 10973034) has the molecular formula C21H31Cl2NO6Si and a molecular weight of 492.47 g/mol. Its IUPAC name is (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
• PubChem CID: 10973034
• Molecular Formula: C21H31Cl2NO6Si
• Molecular Weight: 492.47 g/mol
• Exact Mass: 491.13
• IUPAC Name: (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
• SMILES: CC1(C)O[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](/C=C/c2cc(Cl)c(Cl)cc2[N+](=O)[O-])O1
• InChI: InChI=1S/C21H31Cl2NO6Si/c1-20(2,3)31(6,7)28-12-17(25)19-18(29-21(4,5)30-19)9-8-13-10-14(22)15(23)11-16(13)24(26)27/h8-11,17-19,25H,12H2,1-7H3/b9-8+/t17-,18+,19-/m1/s1
• InChIKey: RNLFCQHIVJWYHY-UMPVYUTHSA-N
• XLogP: 5.82
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The IUPAC name of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 10973034) is (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

What is the SMILES notation for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The canonical SMILES for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](/C=C/c2cc(Cl)c(Cl)cc2[N+](=O)[O-])O1.

What is the InChIKey of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

The InChIKey is RNLFCQHIVJWYHY-UMPVYUTHSA-N. The full InChI is InChI=1S/C21H31Cl2NO6Si/c1-20(2,3)31(6,7)28-12-17(25)19-18(29-21(4,5)30-19)9-8-13-10-14(22)15(23)11-16(13)24(26)27/h8-11,17-19,25H,12H2,1-7H3/b9-8+/t17-,18+,19-/m1/s1.

What are the key properties of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?

(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 492.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 10973034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).