carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate

C19H20CrO9+6 — CID 11986200

IUPACcarbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate
SMILESCCOC(=O)CC1(O)c2ccccc2C1(O)CC(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr+6]
InChIInChI=1S/C16H20O6.3CO.Cr/c1-3-21-13(17)9-15(19)11-7-5-6-8-12(11)16(15,20)10-14(18)22-4-2;3*1-2;/h5-8,19-20H,3-4,9-10H2,1-2H3;;;;/q;;;;+6
InChIKeyXXZOIKRYTUQTOO-UHFFFAOYSA-N
MW444.36 g/mol
LogP0.87
Rot. Bonds6

About carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate

carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate (PubChem CID 11986200) has the molecular formula C19H20CrO9+6 and a molecular weight of 444.36 g/mol. Its IUPAC name is carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate.

Molecular Properties

Compound Namecarbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate
PubChem CID11986200
Molecular FormulaC19H20CrO9+6
Molecular Weight444.36 g/mol
Exact Mass444.05
IUPAC Namecarbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate
SMILESCCOC(=O)CC1(O)c2ccccc2C1(O)CC(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr+6]
InChIInChI=1S/C16H20O6.3CO.Cr/c1-3-21-13(17)9-15(19)11-7-5-6-8-12(11)16(15,20)10-14(18)22-4-2;3*1-2;/h5-8,19-20H,3-4,9-10H2,1-2H3;;;;/q;;;;+6
InChIKeyXXZOIKRYTUQTOO-UHFFFAOYSA-N
XLogP0.87
TPSA152.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate?
The IUPAC name of carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate (CID 11986200) is carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate.
What is the SMILES notation for carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate?
The canonical SMILES for carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate is CCOC(=O)CC1(O)c2ccccc2C1(O)CC(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr+6].
What is the InChIKey of carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate?
The InChIKey is XXZOIKRYTUQTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6.3CO.Cr/c1-3-21-13(17)9-15(19)11-7-5-6-8-12(11)16(15,20)10-14(18)22-4-2;3*1-2;/h5-8,19-20H,3-4,9-10H2,1-2H3;;;;/q;;;;+6.
What are the key properties of carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate?
carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate has a molecular weight of 444.36 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate is sourced from PubChem (CID 11986200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).