(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol

C36H52O6Si — CID 101349446

About (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol

(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol (PubChem CID 101349446) has the molecular formula C36H52O6Si and a molecular weight of 608.89 g/mol. Its IUPAC name is (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol.

Molecular Properties

• Compound Name: (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol
• PubChem CID: 101349446
• Molecular Formula: C36H52O6Si
• Molecular Weight: 608.89 g/mol
• Exact Mass: 608.35
• IUPAC Name: (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol
• SMILES: C=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C/C=C\C[C@H]1O[C@H](/C=C/CO)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H52O6Si/c1-7-32-34(41-31(21-16-24-37)27-40-43(5,6)36(2,3)4)23-15-14-22-33(39-26-30-19-12-9-13-20-30)35(42-32)28-38-25-29-17-10-8-11-18-29/h7-21,31-35,37H,1,22-28H2,2-6H3/b15-14-,21-16+/t31-,32+,33+,34-,35-/m1/s1
• InChIKey: AYNCLPFHEITGOB-PHBUUBNPSA-N
• XLogP: 7.40
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	7.40
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 (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol?

The IUPAC name of (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol (CID 101349446) is (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol.

What is the SMILES notation for (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol?

The canonical SMILES for (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol is C=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C/C=C\C[C@H]1O[C@H](/C=C/CO)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol?

The InChIKey is AYNCLPFHEITGOB-PHBUUBNPSA-N. The full InChI is InChI=1S/C36H52O6Si/c1-7-32-34(41-31(21-16-24-37)27-40-43(5,6)36(2,3)4)23-15-14-22-33(39-26-30-19-12-9-13-20-30)35(42-32)28-38-25-29-17-10-8-11-18-29/h7-21,31-35,37H,1,22-28H2,2-6H3/b15-14-,21-16+/t31-,32+,33+,34-,35-/m1/s1.

What are the key properties of (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol?

(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol has a molecular weight of 608.89 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol is sourced from PubChem (CID 101349446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).