trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane

C26H37NO3Si — CID 101185662

IUPACtrimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane
SMILESC[Si](C)(C)C#C/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2
InChIInChI=1S/C26H37NO3Si/c1-31(2,3)18-8-7-14-24-25-15-10-17-26(24)16-9-13-23(27(26)30-25)20-29-21-28-19-22-11-5-4-6-12-22/h4-7,11-12,14,23-25H,9-10,13,15-17,19-21H2,1-3H3/b14-7-/t23-,24?,25?,26?/m0/s1
InChIKeyRTWOVMZVYCQWOG-WVAVNLJCSA-N
MW439.67 g/mol
LogP5.32
Rot. Bonds7

About trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane

trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane (PubChem CID 101185662) has the molecular formula C26H37NO3Si and a molecular weight of 439.67 g/mol. Its IUPAC name is trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane.

Molecular Properties

Compound Nametrimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane
PubChem CID101185662
Molecular FormulaC26H37NO3Si
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Nametrimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane
SMILESC[Si](C)(C)C#C/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2
InChIInChI=1S/C26H37NO3Si/c1-31(2,3)18-8-7-14-24-25-15-10-17-26(24)16-9-13-23(27(26)30-25)20-29-21-28-19-22-11-5-4-6-12-22/h4-7,11-12,14,23-25H,9-10,13,15-17,19-21H2,1-3H3/b14-7-/t23-,24?,25?,26?/m0/s1
InChIKeyRTWOVMZVYCQWOG-WVAVNLJCSA-N
XLogP5.32
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane?
The IUPAC name of trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane (CID 101185662) is trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane.
What is the SMILES notation for trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane?
The canonical SMILES for trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane is C[Si](C)(C)C#C/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2.
What is the InChIKey of trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane?
The InChIKey is RTWOVMZVYCQWOG-WVAVNLJCSA-N. The full InChI is InChI=1S/C26H37NO3Si/c1-31(2,3)18-8-7-14-24-25-15-10-17-26(24)16-9-13-23(27(26)30-25)20-29-21-28-19-22-11-5-4-6-12-22/h4-7,11-12,14,23-25H,9-10,13,15-17,19-21H2,1-3H3/b14-7-/t23-,24?,25?,26?/m0/s1.
What are the key properties of trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane?
trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane has a molecular weight of 439.67 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane is sourced from PubChem (CID 101185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).