(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron

C33H37FeNO5Si — CID 134982546

IUPAC(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
SMILESCC(C)(C)[Si](OCC[C@]12C=CC=C[C@H]1[C@H]1CCCCN1C2=O)(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C30H37NO2Si.3CO.Fe/c1-29(2,3)34(24-14-6-4-7-15-24,25-16-8-5-9-17-25)33-23-21-30-20-12-10-18-26(30)27-19-11-13-22-31(27)28(30)32;3*1-2;/h4-10,12,14-18,20,26-27H,11,13,19,21-23H2,1-3H3;;;;/t26-,27+,30+;;;;/m0..../s1
InChIKeyUJYAAABTKDNQNO-CBKPIIMRSA-N
MW611.59 g/mol
LogP4.96
Rot. Bonds6

About (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron

(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron (PubChem CID 134982546) has the molecular formula C33H37FeNO5Si and a molecular weight of 611.59 g/mol. Its IUPAC name is (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron.

Molecular Properties

Compound Name(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
PubChem CID134982546
Molecular FormulaC33H37FeNO5Si
Molecular Weight611.59 g/mol
Exact Mass611.18
IUPAC Name(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
SMILESCC(C)(C)[Si](OCC[C@]12C=CC=C[C@H]1[C@H]1CCCCN1C2=O)(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C30H37NO2Si.3CO.Fe/c1-29(2,3)34(24-14-6-4-7-15-24,25-16-8-5-9-17-25)33-23-21-30-20-12-10-18-26(30)27-19-11-13-22-31(27)28(30)32;3*1-2;/h4-10,12,14-18,20,26-27H,11,13,19,21-23H2,1-3H3;;;;/t26-,27+,30+;;;;/m0..../s1
InChIKeyUJYAAABTKDNQNO-CBKPIIMRSA-N
XLogP4.96
TPSA89.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron with MolForge

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Related Compounds

(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one
CID 134982547
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-1-methylpiperidin-4-one
CID 178089202
4-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylcyclopent-2-en-1-one
CID 11091100
tert-butyl-[2-[1-(2-morpholin-4-ylethyl)cyclohexyl]ethoxy]-diphenylsilane
CID 57427861
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methylmorpholin-3-one
CID 131747383
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11167187
2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]acetaldehyde
CID 59714908
2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxetan-3-yl]ethanol
CID 177119133

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron?
The IUPAC name of (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron (CID 134982546) is (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron.
What is the SMILES notation for (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron?
The canonical SMILES for (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron is CC(C)(C)[Si](OCC[C@]12C=CC=C[C@H]1[C@H]1CCCCN1C2=O)(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron?
The InChIKey is UJYAAABTKDNQNO-CBKPIIMRSA-N. The full InChI is InChI=1S/C30H37NO2Si.3CO.Fe/c1-29(2,3)34(24-14-6-4-7-15-24,25-16-8-5-9-17-25)33-23-21-30-20-12-10-18-26(30)27-19-11-13-22-31(27)28(30)32;3*1-2;/h4-10,12,14-18,20,26-27H,11,13,19,21-23H2,1-3H3;;;;/t26-,27+,30+;;;;/m0..../s1.
What are the key properties of (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron?
(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron has a molecular weight of 611.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron is sourced from PubChem (CID 134982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).