(3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol

C25H40O4Si — CID 11166377

About (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol

(3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol (PubChem CID 11166377) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol.

Molecular Properties

• Compound Name: (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol
• PubChem CID: 11166377
• Molecular Formula: C25H40O4Si
• Molecular Weight: 432.68 g/mol
• Exact Mass: 432.27
• IUPAC Name: (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol
• SMILES: C=C(C)[C@](O)(CCC1Cc2cc(O[Si](C)(C)C(C)(C)C)ccc21)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C25H40O4Si/c1-17(2)25(26,22-16-27-24(6,7)28-22)13-12-18-14-19-15-20(10-11-21(18)19)29-30(8,9)23(3,4)5/h10-11,15,18,22,26H,1,12-14,16H2,2-9H3/t18?,22-,25-/m1/s1
• InChIKey: IQHBTXQQZQNVNX-ADIBTGSQSA-N
• XLogP: 5.95
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol?

The IUPAC name of (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol (CID 11166377) is (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol.

What is the SMILES notation for (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol?

The canonical SMILES for (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol is C=C(C)[C@](O)(CCC1Cc2cc(O[Si](C)(C)C(C)(C)C)ccc21)[C@H]1COC(C)(C)O1.

What is the InChIKey of (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol?

The InChIKey is IQHBTXQQZQNVNX-ADIBTGSQSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-17(2)25(26,22-16-27-24(6,7)28-22)13-12-18-14-19-15-20(10-11-21(18)19)29-30(8,9)23(3,4)5/h10-11,15,18,22,26H,1,12-14,16H2,2-9H3/t18?,22-,25-/m1/s1.

What are the key properties of (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol?

(3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol has a molecular weight of 432.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-1-en-3-ol is sourced from PubChem (CID 11166377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).