(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile

C27H47NO6Si2 — CID 11168674

About (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile

(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile (PubChem CID 11168674) has the molecular formula C27H47NO6Si2 and a molecular weight of 538.84 g/mol. Its IUPAC name is (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile
• PubChem CID: 11168674
• Molecular Formula: C27H47NO6Si2
• Molecular Weight: 538.84 g/mol
• Exact Mass: 538.30
• IUPAC Name: (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile
• SMILES: CC1(C)OC[C@H]([C@@](O)(CO)[13C]#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C#N)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C27H47NO6Si2/c1-23(2,3)35(9,10)33-21-15-20(27(16-21,18-28)34-36(11,12)24(4,5)6)13-14-26(30,19-29)22-17-31-25(7,8)32-22/h15,21-22,29-30H,16-17,19H2,1-12H3/t21-,22-,26+,27+/m1/s1/i14+1
• InChIKey: CQEOYXSQWPYJRA-AYOHIMDVSA-N
• XLogP: 4.87
• TPSA: 101.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.84
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile?

The IUPAC name of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile (CID 11168674) is (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile.

What is the SMILES notation for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile?

The canonical SMILES for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile is CC1(C)OC[C@H]([C@@](O)(CO)[13C]#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C#N)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile?

The InChIKey is CQEOYXSQWPYJRA-AYOHIMDVSA-N. The full InChI is InChI=1S/C27H47NO6Si2/c1-23(2,3)35(9,10)33-21-15-20(27(16-21,18-28)34-36(11,12)24(4,5)6)13-14-26(30,19-29)22-17-31-25(7,8)32-22/h15,21-22,29-30H,16-17,19H2,1-12H3/t21-,22-,26+,27+/m1/s1/i14+1.

What are the key properties of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile?

(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile has a molecular weight of 538.84 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 11168674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).