carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron

C17H14FeO7 — CID 53362822

IUPACcarbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
SMILESO=C(OC[C@]1(O)C=CC=C[C@H]1O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H14O4.3CO.Fe/c15-12-8-4-5-9-14(12,17)10-18-13(16)11-6-2-1-3-7-11;3*1-2;/h1-9,12,15,17H,10H2;;;;/t12-,14-;;;;/m1..../s1
InChIKeyWPQDVIXFUOBOIN-LKHPJOBMSA-N
MW386.14 g/mol
LogP0.95
Rot. Bonds3

About carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron

carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron (PubChem CID 53362822) has the molecular formula C17H14FeO7 and a molecular weight of 386.14 g/mol. Its IUPAC name is carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron.

Molecular Properties

Compound Namecarbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
PubChem CID53362822
Molecular FormulaC17H14FeO7
Molecular Weight386.14 g/mol
Exact Mass386.01
IUPAC Namecarbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
SMILESO=C(OC[C@]1(O)C=CC=C[C@H]1O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H14O4.3CO.Fe/c15-12-8-4-5-9-14(12,17)10-18-13(16)11-6-2-1-3-7-11;3*1-2;/h1-9,12,15,17H,10H2;;;;/t12-,14-;;;;/m1..../s1
InChIKeyWPQDVIXFUOBOIN-LKHPJOBMSA-N
XLogP0.95
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.14
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980
15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate
CID 127045000
(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
CID 71370129
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
benzyl benzoate
CID 2345
[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
CID 70973156

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron?
The IUPAC name of carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron (CID 53362822) is carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron.
What is the SMILES notation for carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron?
The canonical SMILES for carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron is O=C(OC[C@]1(O)C=CC=C[C@H]1O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron?
The InChIKey is WPQDVIXFUOBOIN-LKHPJOBMSA-N. The full InChI is InChI=1S/C14H14O4.3CO.Fe/c15-12-8-4-5-9-14(12,17)10-18-13(16)11-6-2-1-3-7-11;3*1-2;/h1-9,12,15,17H,10H2;;;;/t12-,14-;;;;/m1..../s1.
What are the key properties of carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron?
carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron has a molecular weight of 386.14 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron is sourced from PubChem (CID 53362822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).