1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile

C24H40N2O3Si2 — CID 146166568

IUPAC1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C#N)n1C#C/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40N2O3Si2/c1-23(2,3)30(7,8)28-18-21-15-14-20(17-25)26(21)16-12-11-13-22(27)19-29-31(9,10)24(4,5)6/h11,13-15,22,27H,18-19H2,1-10H3/b13-11+/t22-/m0/s1
InChIKeyCPGMMLASRQECMR-SDNYCIMKSA-N
MW460.77 g/mol
LogP5.63
Rot. Bonds7

About 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile

1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile (PubChem CID 146166568) has the molecular formula C24H40N2O3Si2 and a molecular weight of 460.77 g/mol. Its IUPAC name is 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile
PubChem CID146166568
Molecular FormulaC24H40N2O3Si2
Molecular Weight460.77 g/mol
Exact Mass460.26
IUPAC Name1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C#N)n1C#C/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40N2O3Si2/c1-23(2,3)30(7,8)28-18-21-15-14-20(17-25)26(21)16-12-11-13-22(27)19-29-31(9,10)24(4,5)6/h11,13-15,22,27H,18-19H2,1-10H3/b13-11+/t22-/m0/s1
InChIKeyCPGMMLASRQECMR-SDNYCIMKSA-N
XLogP5.63
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile (CID 146166568) is 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile is CC(C)(C)[Si](C)(C)OCc1ccc(C#N)n1C#C/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile?
The InChIKey is CPGMMLASRQECMR-SDNYCIMKSA-N. The full InChI is InChI=1S/C24H40N2O3Si2/c1-23(2,3)30(7,8)28-18-21-15-14-20(17-25)26(21)16-12-11-13-22(27)19-29-31(9,10)24(4,5)6/h11,13-15,22,27H,18-19H2,1-10H3/b13-11+/t22-/m0/s1.
What are the key properties of 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile?
1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile has a molecular weight of 460.77 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-3-en-1-ynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 146166568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).