carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron

C21H32FeO6Si — CID 11005095

IUPACcarbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron
SMILESCCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H32O3Si.3CO.Fe/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4;3*1-2;/h8-11,15-16H,7,12-14H2,1-6H3;;;;/t15-,16+;;;;/m0..../s1
InChIKeyBPHSRKKWRDJYOR-PBDYATHVSA-N
MW464.41 g/mol
LogP4.74
Rot. Bonds6

About carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron

carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron (PubChem CID 11005095) has the molecular formula C21H32FeO6Si and a molecular weight of 464.41 g/mol. Its IUPAC name is carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron.

Molecular Properties

Compound Namecarbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron
PubChem CID11005095
Molecular FormulaC21H32FeO6Si
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Namecarbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron
SMILESCCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H32O3Si.3CO.Fe/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4;3*1-2;/h8-11,15-16H,7,12-14H2,1-6H3;;;;/t15-,16+;;;;/m0..../s1
InChIKeyBPHSRKKWRDJYOR-PBDYATHVSA-N
XLogP4.74
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
CID 134916264
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
Z,E,E-14-Hydroxynonadeca-7,10,12-trienoic acid, methyl ester, trimethylsilyl ether
CID 91736006
methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate
CID 12773789
(4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one
CID 140810758
methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate
CID 164938304
(4S,5S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one
CID 173624699
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopent-3-en-1-yl] decanoate
CID 10739554
ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
CID 11005096
methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate
CID 11453082

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron?
The IUPAC name of carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron (CID 11005095) is carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron.
What is the SMILES notation for carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron?
The canonical SMILES for carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron is CCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron?
The InChIKey is BPHSRKKWRDJYOR-PBDYATHVSA-N. The full InChI is InChI=1S/C18H32O3Si.3CO.Fe/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4;3*1-2;/h8-11,15-16H,7,12-14H2,1-6H3;;;;/t15-,16+;;;;/m0..../s1.
What are the key properties of carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron?
carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron has a molecular weight of 464.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate;iron is sourced from PubChem (CID 11005095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).