carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron

C21H30FeO5 — CID 135048024

IUPACcarbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron
SMILESCOC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H30O2.3CO.Fe/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16;3*1-2;/h7-9,13-14,16-17H,6,10-12H2,1-5H3;;;;/t14-,16-,17+,18-;;;;/m1..../s1
InChIKeyJXPBYJLLZHSXBE-BEDJBJPNSA-N
MW418.31 g/mol
LogP4.60
Rot. Bonds4

About carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron

carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron (PubChem CID 135048024) has the molecular formula C21H30FeO5 and a molecular weight of 418.31 g/mol. Its IUPAC name is carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron
PubChem CID135048024
Molecular FormulaC21H30FeO5
Molecular Weight418.31 g/mol
Exact Mass418.14
IUPAC Namecarbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron
SMILESCOC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H30O2.3CO.Fe/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16;3*1-2;/h7-9,13-14,16-17H,6,10-12H2,1-5H3;;;;/t14-,16-,17+,18-;;;;/m1..../s1
InChIKeyJXPBYJLLZHSXBE-BEDJBJPNSA-N
XLogP4.60
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron (CID 135048024) is carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron is COC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron?
The InChIKey is JXPBYJLLZHSXBE-BEDJBJPNSA-N. The full InChI is InChI=1S/C18H30O2.3CO.Fe/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16;3*1-2;/h7-9,13-14,16-17H,6,10-12H2,1-5H3;;;;/t14-,16-,17+,18-;;;;/m1..../s1.
What are the key properties of carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron?
carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron has a molecular weight of 418.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene;iron is sourced from PubChem (CID 135048024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).