(1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol

C36H68O5Si2 — CID 10054873

About (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol

(1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol (PubChem CID 10054873) has the molecular formula C36H68O5Si2 and a molecular weight of 637.11 g/mol. Its IUPAC name is (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol.

Molecular Properties

• Compound Name: (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol
• PubChem CID: 10054873
• Molecular Formula: C36H68O5Si2
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.46
• IUPAC Name: (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol
• SMILES: C=C/C(=C\[C@@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C2OCC(C)(C)CO2)C1(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C36H68O5Si2/c1-18-28(21-40-43(24(2)3,25(4)5)26(6)7)19-30(37)29-20-31(41-42(16,17)34(9,10)11)27(8)32(36(29,14)15)33-38-22-35(12,13)23-39-33/h18-19,24-26,29-31,33,37H,1,20-23H2,2-17H3/b28-19+/t29-,30+,31+/m0/s1
• InChIKey: CUXZRMODELGYLL-ZKXNMWCLSA-N
• XLogP: 9.80
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.11
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol?

The IUPAC name of (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol (CID 10054873) is (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol.

What is the SMILES notation for (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol?

The canonical SMILES for (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol is C=C/C(=C\[C@@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C2OCC(C)(C)CO2)C1(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol?

The InChIKey is CUXZRMODELGYLL-ZKXNMWCLSA-N. The full InChI is InChI=1S/C36H68O5Si2/c1-18-28(21-40-43(24(2)3,25(4)5)26(6)7)19-30(37)29-20-31(41-42(16,17)34(9,10)11)27(8)32(36(29,14)15)33-38-22-35(12,13)23-39-33/h18-19,24-26,29-31,33,37H,1,20-23H2,2-17H3/b28-19+/t29-,30+,31+/m0/s1.

What are the key properties of (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol?

(1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol has a molecular weight of 637.11 g/mol, XLogP of 9.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol is sourced from PubChem (CID 10054873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).