(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol

C35H54O7Si — CID 173359822

About (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol

(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol (PubChem CID 173359822) has the molecular formula C35H54O7Si and a molecular weight of 614.90 g/mol. Its IUPAC name is (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
• PubChem CID: 173359822
• Molecular Formula: C35H54O7Si
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.36
• IUPAC Name: (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
• SMILES: C#C[C@H](O)CC1C(O[Si](C)(C)C(C)(C)C)CC(OC2CCCCO2)C1C=CC(COc1ccccc1)OC1CCCCO1
• InChI: InChI=1S/C35H54O7Si/c1-7-26(36)23-30-29(20-19-28(40-33-17-11-13-21-37-33)25-39-27-15-9-8-10-16-27)31(41-34-18-12-14-22-38-34)24-32(30)42-43(5,6)35(2,3)4/h1,8-10,15-16,19-20,26,28-34,36H,11-14,17-18,21-25H2,2-6H3/t26-,28?,29?,30?,31?,32?,33?,34?/m0/s1
• InChIKey: WZXOUACVADIKEZ-MIEGGLMKSA-N
• XLogP: 6.86
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol?

The IUPAC name of (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol (CID 173359822) is (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol.

What is the SMILES notation for (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol?

The canonical SMILES for (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol is C#C[C@H](O)CC1C(O[Si](C)(C)C(C)(C)C)CC(OC2CCCCO2)C1C=CC(COc1ccccc1)OC1CCCCO1.

What is the InChIKey of (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol?

The InChIKey is WZXOUACVADIKEZ-MIEGGLMKSA-N. The full InChI is InChI=1S/C35H54O7Si/c1-7-26(36)23-30-29(20-19-28(40-33-17-11-13-21-37-33)25-39-27-15-9-8-10-16-27)31(41-34-18-12-14-22-38-34)24-32(30)42-43(5,6)35(2,3)4/h1,8-10,15-16,19-20,26,28-34,36H,11-14,17-18,21-25H2,2-6H3/t26-,28?,29?,30?,31?,32?,33?,34?/m0/s1.

What are the key properties of (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol?

(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol has a molecular weight of 614.90 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol is sourced from PubChem (CID 173359822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).