(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

C27H44O6Si — CID 139616249

About (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (PubChem CID 139616249) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.

Molecular Properties

• Compound Name: (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
• PubChem CID: 139616249
• Molecular Formula: C27H44O6Si
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.29
• IUPAC Name: (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
• SMILES: C/C(C#CC1=C[C@@H](OC2CCCCO2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C/COC1CCCCO1
• InChI: InChI=1S/C27H44O6Si/c1-20(15-18-31-23-11-7-9-16-29-23)13-14-21-19-22(32-24-12-8-10-17-30-24)26(25(21)28)33-34(5,6)27(2,3)4/h15,19,22-26,28H,7-12,16-18H2,1-6H3/b20-15-/t22-,23?,24?,25+,26-/m1/s1
• InChIKey: AUFFXKUKOHNEBX-POLGJEQOSA-N
• XLogP: 5.08
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?

The IUPAC name of (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (CID 139616249) is (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.

What is the SMILES notation for (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?

The canonical SMILES for (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is C/C(C#CC1=C[C@@H](OC2CCCCO2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C/COC1CCCCO1.

What is the InChIKey of (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?

The InChIKey is AUFFXKUKOHNEBX-POLGJEQOSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-20(15-18-31-23-11-7-9-16-29-23)13-14-21-19-22(32-24-12-8-10-17-30-24)26(25(21)28)33-34(5,6)27(2,3)4/h15,19,22-26,28H,7-12,16-18H2,1-6H3/b20-15-/t22-,23?,24?,25+,26-/m1/s1.

What are the key properties of (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?

(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol has a molecular weight of 492.73 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is sourced from PubChem (CID 139616249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).