(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol

C37H50O6Si — CID 70843714

About (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol

(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol (PubChem CID 70843714) has the molecular formula C37H50O6Si and a molecular weight of 618.89 g/mol. Its IUPAC name is (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol.

Molecular Properties

• Compound Name: (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
• PubChem CID: 70843714
• Molecular Formula: C37H50O6Si
• Molecular Weight: 618.89 g/mol
• Exact Mass: 618.34
• IUPAC Name: (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
• SMILES: COc1ccc(CO[C@H](C)C/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C37H50O6Si/c1-28(40-27-29-21-23-30(39-7)24-22-29)15-14-20-33(38)35-34(42-37(5,6)43-35)25-26-41-44(36(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32/h8-14,16-24,28,33-35,38H,15,25-27H2,1-7H3/b20-14-/t28-,33?,34+,35-/m1/s1
• InChIKey: JPKZLDNQRKUTNF-DCDSVAQDSA-N
• XLogP: 6.39
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.89
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol?

The IUPAC name of (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol (CID 70843714) is (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol.

What is the SMILES notation for (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol?

The canonical SMILES for (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol is COc1ccc(CO[C@H](C)C/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol?

The InChIKey is JPKZLDNQRKUTNF-DCDSVAQDSA-N. The full InChI is InChI=1S/C37H50O6Si/c1-28(40-27-29-21-23-30(39-7)24-22-29)15-14-20-33(38)35-34(42-37(5,6)43-35)25-26-41-44(36(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32/h8-14,16-24,28,33-35,38H,15,25-27H2,1-7H3/b20-14-/t28-,33?,34+,35-/m1/s1.

What are the key properties of (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol?

(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol has a molecular weight of 618.89 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol is sourced from PubChem (CID 70843714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).