[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol

C27H48O5Si2 — CID 102247056

About [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol (PubChem CID 102247056) has the molecular formula C27H48O5Si2 and a molecular weight of 508.85 g/mol. Its IUPAC name is [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol.

Molecular Properties

• Compound Name: [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
• PubChem CID: 102247056
• Molecular Formula: C27H48O5Si2
• Molecular Weight: 508.85 g/mol
• Exact Mass: 508.30
• IUPAC Name: [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
• SMILES: CC[Si](CC)(CC)[C@@H]1O[C@@]1(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CO)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C27H48O5Si2/c1-11-34(12-2,13-3)24-27(31-24,23-19-29-26(7,8)30-23)15-14-20-16-22(17-21(20)18-28)32-33(9,10)25(4,5)6/h16,21-24,28H,11-13,17-19H2,1-10H3/t21-,22+,23+,24-,27-/m0/s1
• InChIKey: ODBDCIXMPPBLPM-RPAYPMEESA-N
• XLogP: 5.66
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.85
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol?

The IUPAC name of [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol (CID 102247056) is [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol.

What is the SMILES notation for [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol?

The canonical SMILES for [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol is CC[Si](CC)(CC)[C@@H]1O[C@@]1(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CO)[C@H]1COC(C)(C)O1.

What is the InChIKey of [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol?

The InChIKey is ODBDCIXMPPBLPM-RPAYPMEESA-N. The full InChI is InChI=1S/C27H48O5Si2/c1-11-34(12-2,13-3)24-27(31-24,23-19-29-26(7,8)30-23)15-14-20-16-22(17-21(20)18-28)32-33(9,10)25(4,5)6/h16,21-24,28H,11-13,17-19H2,1-10H3/t21-,22+,23+,24-,27-/m0/s1.

What are the key properties of [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol?

[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol has a molecular weight of 508.85 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 102247056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).